3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one

C87H93N15O8 — CID 157245001

IUPAC3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one
SMILESC/C(=N\c1ccc(OCCCN)cc1)c1c(O)[nH]c2ccc(-c3cnco3)cc12.CC(C)Cc1cccc2[nH]c(O)c(/N=N/c3ccc(OCCCN)cc3)c12.CC1=C(CCCN)C=NC1/C=C1\C(=O)Nc2cc(-c3cccnc3)ccc21.NCCCC1=c2ccccc2=NC1/C=C1\C(=O)Nc2cccc(CCO)c21
InChIInChI=1S/C22H22N4O3.C22H22N4O.C22H23N3O2.C21H26N4O2/c1-14(25-16-4-6-17(7-5-16)28-10-2-9-23)21-18-11-15(20-12-24-13-29-20)3-8-19(18)26-22(21)27;1-14-16(4-2-8-23)13-25-20(14)11-19-18-7-6-15(10-21(18)26-22(19)27)17-5-3-9-24-12-17;23-11-4-7-16-15-6-1-2-8-18(15)24-20(16)13-17-21-14(10-12-26)5-3-9-19(21)25-22(17)27;1-14(2)13-15-5-3-6-18-19(15)20(21(26)23-18)25-24-16-7-9-17(10-8-16)27-12-4-11-22/h3-8,11-13,26-27H,2,9-10,23H2,1H3;3,5-7,9-13,20H,2,4,8,23H2,1H3,(H,26,27);1-3,5-6,8-9,13,20,26H,4,7,10-12,23H2,(H,25,27);3,5-10,14,23,26H,4,11-13,22H2,1-2H3/b25-14+;19-11-;17-13-;25-24+
InChIKeyVCNLNAULLKPANG-ITOALRDGSA-N
MW1476.80 g/mol
LogP14.35
Rot. Bonds26

About 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one

3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one (PubChem CID 157245001) has the molecular formula C87H93N15O8 and a molecular weight of 1476.80 g/mol. Its IUPAC name is 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one
PubChem CID157245001
Molecular FormulaC87H93N15O8
Molecular Weight1476.80 g/mol
Exact Mass1475.73
IUPAC Name3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one
SMILESC/C(=N\c1ccc(OCCCN)cc1)c1c(O)[nH]c2ccc(-c3cnco3)cc12.CC(C)Cc1cccc2[nH]c(O)c(/N=N/c3ccc(OCCCN)cc3)c12.CC1=C(CCCN)C=NC1/C=C1\C(=O)Nc2cc(-c3cccnc3)ccc21.NCCCC1=c2ccccc2=NC1/C=C1\C(=O)Nc2cccc(CCO)c21
InChIInChI=1S/C22H22N4O3.C22H22N4O.C22H23N3O2.C21H26N4O2/c1-14(25-16-4-6-17(7-5-16)28-10-2-9-23)21-18-11-15(20-12-24-13-29-20)3-8-19(18)26-22(21)27;1-14-16(4-2-8-23)13-25-20(14)11-19-18-7-6-15(10-21(18)26-22(19)27)17-5-3-9-24-12-17;23-11-4-7-16-15-6-1-2-8-18(15)24-20(16)13-17-21-14(10-12-26)5-3-9-19(21)25-22(17)27;1-14(2)13-15-5-3-6-18-19(15)20(21(26)23-18)25-24-16-7-9-17(10-8-16)27-12-4-11-22/h3-8,11-13,26-27H,2,9-10,23H2,1H3;3,5-7,9-13,20H,2,4,8,23H2,1H3,(H,26,27);1-3,5-6,8-9,13,20,26H,4,7,10-12,23H2,(H,25,27);3,5-10,14,23,26H,4,11-13,22H2,1-2H3/b25-14+;19-11-;17-13-;25-24+
InChIKeyVCNLNAULLKPANG-ITOALRDGSA-N
XLogP14.35
TPSA373.73 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001476.80
LogP ≤ 514.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one with MolForge

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Related Compounds

4,5-bis(2-fluorophenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazole;[4-[5-[4-(hydroxymethyl)phenyl]-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]phenyl]methanol;2-(1H-indol-3-ylmethyl)-4,5-bis(3-methylphenyl)-1,3-oxazole;bis(2-(1H-indol-3-ylmethyl)-4,5-bis(4-methylphenyl)-1,3-oxazole);2-(1H-indol-3-ylmethyl)-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole
CID 158159842
7-fluoro-6-[3-[7-fluoro-2-[4-(3-hydroxypropyl)piperazine-1-carbonyl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-4-yl]-1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-4-(3-methoxy-4-pyridinyl)-N,N-dimethyl-1H-indole-2-carboxamide
CID 177170476
2-[3-[2-[9-[3-(4,5-Dimethyl-1-propan-2-ylimidazolidin-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole
CID 57958354
(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 71232115
1-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 78042906
(3R)-3-[[2-[[4-[4-(aminomethyl)phenyl]-2-oxobutyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid;(3R)-4-oxo-3-[(16-oxo-25-oxa-3,9,14-triazapentacyclo[17.2.2.12,5.14,8.011,24]pentacosa-1(22),2,4,6,8(24),10,19(23),20-octaene-13-carbonyl)amino]butanoic acid
CID 90693055
(2S)-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]-N-[4-[2-[4-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 124029473
2-[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidin-2-yl]-N-[4-[2-[4-[[2-[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)acetyl]pyrrolidin-2-yl]acetyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]acetamide
CID 140226701
2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 140970769
1-[2-(dimethylamino)ethyl]-3-propan-2-ylindole-6-carboxylic acid;N',1-dimethyl-3-propan-2-ylindole-6-carboximidamide;5-methoxy-1-methyl-7-propan-2-ylindole-2-carboxylic acid;6-methoxy-1-methyl-4-propan-2-ylindole-2-carboxylic acid;2-methyl-5-(1-methyl-3-propan-2-ylindol-5-yl)-1,3,4-oxadiazole;1-methyl-5-phenylmethoxy-7-propan-2-ylindole-2-carboxylic acid;2-(1-methyl-3-propan-2-ylindol-6-yl)-1,3,4-oxadiazole;2-(1-methyl-7-propan-2-ylindol-2-yl)-1,3,4-oxadiazole;3-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid;1,3,5-trimethyl-7-propan-2-ylindole-2-carboxylic acid
CID 157551792
3-[5-[3-(hydroxymethyl)phenyl]-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]phenol;4-[5-[4-(hydroxymethyl)phenyl]-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]phenol;[4-[5-[4-(hydroxymethyl)phenyl]-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]phenyl]methanol;4-[5-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-1,3-oxazol-4-yl]phenol;2-(1H-indol-3-ylmethyl)-4,5-diphenyl-1,3-oxazole;2-(1H-indol-3-ylmethyl)-4-(2-methoxyphenyl)-5-phenyl-1,3-oxazole
CID 157951399
2-[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-N-[8-[[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carbonyl]amino]octyl]-5-(3H-inden-1-yl)-1,3-oxazole-4-carboxamide;1-[5-[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]-3-pyridinyl]-N-[[4-[[1-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indol-4-yl]ethenylamino]methyl]phenyl]methyl]indole-4-carboxamide
CID 158152194

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one?
The IUPAC name of 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one (CID 157245001) is 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one.
What is the SMILES notation for 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one?
The canonical SMILES for 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one is C/C(=N\c1ccc(OCCCN)cc1)c1c(O)[nH]c2ccc(-c3cnco3)cc12.CC(C)Cc1cccc2[nH]c(O)c(/N=N/c3ccc(OCCCN)cc3)c12.CC1=C(CCCN)C=NC1/C=C1\C(=O)Nc2cc(-c3cccnc3)ccc21.NCCCC1=c2ccccc2=NC1/C=C1\C(=O)Nc2cccc(CCO)c21.
What is the InChIKey of 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one?
The InChIKey is VCNLNAULLKPANG-ITOALRDGSA-N. The full InChI is InChI=1S/C22H22N4O3.C22H22N4O.C22H23N3O2.C21H26N4O2/c1-14(25-16-4-6-17(7-5-16)28-10-2-9-23)21-18-11-15(20-12-24-13-29-20)3-8-19(18)26-22(21)27;1-14-16(4-2-8-23)13-25-20(14)11-19-18-7-6-15(10-21(18)26-22(19)27)17-5-3-9-24-12-17;23-11-4-7-16-15-6-1-2-8-18(15)24-20(16)13-17-21-14(10-12-26)5-3-9-19(21)25-22(17)27;1-14(2)13-15-5-3-6-18-19(15)20(21(26)23-18)25-24-16-7-9-17(10-8-16)27-12-4-11-22/h3-8,11-13,26-27H,2,9-10,23H2,1H3;3,5-7,9-13,20H,2,4,8,23H2,1H3,(H,26,27);1-3,5-6,8-9,13,20,26H,4,7,10-12,23H2,(H,25,27);3,5-10,14,23,26H,4,11-13,22H2,1-2H3/b25-14+;19-11-;17-13-;25-24+.
What are the key properties of 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one?
3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one has a molecular weight of 1476.80 g/mol, XLogP of 14.35, 26 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminopropoxy)phenyl]diazenyl]-4-(2-methylpropyl)-1H-indol-2-ol;3-[N-[4-(3-aminopropoxy)phenyl]-C-methylcarbonimidoyl]-5-(1,3-oxazol-5-yl)-1H-indol-2-ol;(3Z)-3-[[3-(3-aminopropyl)-2H-indol-2-yl]methylidene]-4-(2-hydroxyethyl)-1H-indol-2-one;(3Z)-3-[[4-(3-aminopropyl)-3-methyl-2H-pyrrol-2-yl]methylidene]-6-pyridin-3-yl-1H-indol-2-one is sourced from PubChem (CID 157245001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).