tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid

C76H81F3N8O12 — CID 160904222

IUPACtert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)CCOCCCC(=O)c1cccc2[nH]ccc12.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)NCCOCCOCCO)cccc43)c2)c1.O=C(O)c1cccc2[nH]ccc12
InChIInChI=1S/C48H49F3N6O6.C19H25NO4.C9H7NO2/c49-48(50,51)37-10-5-7-33(28-37)31-54-45(59)36-15-17-52-43(29-36)41-30-38(56-19-2-1-3-20-56)13-14-42(41)55-46(60)35-9-4-8-34(27-35)32-57-21-16-39-40(11-6-12-44(39)57)47(61)53-18-23-62-25-26-63-24-22-58;1-19(2,3)24-18(22)10-13-23-12-5-8-17(21)15-6-4-7-16-14(15)9-11-20-16;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h4-17,21,27-30,58H,1-3,18-20,22-26,31-32H2,(H,53,61)(H,54,59)(H,55,60);4,6-7,9,11,20H,5,8,10,12-13H2,1-3H3;1-5,10H,(H,11,12)
InChIKeySPXIEXZYIMHOBF-UHFFFAOYSA-N
MW1355.52 g/mol
LogP13.44
Rot. Bonds27

About tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid

tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid (PubChem CID 160904222) has the molecular formula C76H81F3N8O12 and a molecular weight of 1355.52 g/mol. Its IUPAC name is tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid
PubChem CID160904222
Molecular FormulaC76H81F3N8O12
Molecular Weight1355.52 g/mol
Exact Mass1354.59
IUPAC Nametert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)CCOCCCC(=O)c1cccc2[nH]ccc12.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)NCCOCCOCCO)cccc43)c2)c1.O=C(O)c1cccc2[nH]ccc12
InChIInChI=1S/C48H49F3N6O6.C19H25NO4.C9H7NO2/c49-48(50,51)37-10-5-7-33(28-37)31-54-45(59)36-15-17-52-43(29-36)41-30-38(56-19-2-1-3-20-56)13-14-42(41)55-46(60)35-9-4-8-34(27-35)32-57-21-16-39-40(11-6-12-44(39)57)47(61)53-18-23-62-25-26-63-24-22-58;1-19(2,3)24-18(22)10-13-23-12-5-8-17(21)15-6-4-7-16-14(15)9-11-20-16;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h4-17,21,27-30,58H,1-3,18-20,22-26,31-32H2,(H,53,61)(H,54,59)(H,55,60);4,6-7,9,11,20H,5,8,10,12-13H2,1-3H3;1-5,10H,(H,11,12)
InChIKeySPXIEXZYIMHOBF-UHFFFAOYSA-N
XLogP13.44
TPSA268.53 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001355.52
LogP ≤ 513.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid with MolForge

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Related Compounds

1-(3-((4-(Piperidin-1-yl)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)benzyl)-1H-indole-4-carboxylic acid
CID 66588121
1-Oxo-1-(1-(3-((4-(piperidin-1-yl)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-phenyl)carbamoyl)benzyl)-1H-indol-4-yl)-5,8,11-trioxa-2-azatetradecan-14-oic acid
CID 86709213
1-[[3-[[2-[(1Z,3E)-1-(methylideneamino)-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]penta-1,3-dienyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
CID 126562270
ethyl 2-aminoacetate;ethyl 2-(1H-indole-5-carbonylamino)acetate;2-(1H-indole-5-carbonylamino)acetic acid;1H-indole-5-carboxylic acid;N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-1H-indole-5-carboxamide;piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone;dihydrochloride
CID 158264635
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
CID 158969064
tert-butyl 3-[2-[2-[4-(1H-indol-4-yl)-4-oxobutoxy]ethoxy]ethoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid
CID 159540648
tert-butyl (2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylate;3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid;(2S)-1-[2-[[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]-methylamino]ethyl]pyrrolidine-2-carboxylic acid;1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[(2S)-2-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 160848059
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3R)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3R)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine
CID 161133017
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-[(3S)-oxolan-3-yl]-2-[4-(trifluoromethyl)phenyl]indol-5-amine
CID 161133018
tert-butyl 3-[2-[2-[4-(1H-indol-4-yl)-4-oxobutoxy]ethoxy]ethoxy]propanoate;1-[[3-[[4-cyclohexyl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2,3-dihydroindole-4-carboxamide;2,3-dihydro-1H-indole-4-carboxylic acid
CID 162028099
1-[[3-[[4-Piperidin-1-yl-2-[4-[(2-propylphenyl)methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
CID 123406391
Tert-butyl 3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate;3-[2-[2-[2-[[1-[[3-[[4-piperidin-1-yl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 157089399

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid?
The IUPAC name of tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid (CID 160904222) is tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid.
What is the SMILES notation for tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid?
The canonical SMILES for tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid is CC(C)(C)OC(=O)CCOCCCC(=O)c1cccc2[nH]ccc12.O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(Cn3ccc4c(C(=O)NCCOCCOCCO)cccc43)c2)c1.O=C(O)c1cccc2[nH]ccc12.
What is the InChIKey of tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid?
The InChIKey is SPXIEXZYIMHOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F3N6O6.C19H25NO4.C9H7NO2/c49-48(50,51)37-10-5-7-33(28-37)31-54-45(59)36-15-17-52-43(29-36)41-30-38(56-19-2-1-3-20-56)13-14-42(41)55-46(60)35-9-4-8-34(27-35)32-57-21-16-39-40(11-6-12-44(39)57)47(61)53-18-23-62-25-26-63-24-22-58;1-19(2,3)24-18(22)10-13-23-12-5-8-17(21)15-6-4-7-16-14(15)9-11-20-16;11-9(12)7-2-1-3-8-6(7)4-5-10-8/h4-17,21,27-30,58H,1-3,18-20,22-26,31-32H2,(H,53,61)(H,54,59)(H,55,60);4,6-7,9,11,20H,5,8,10,12-13H2,1-3H3;1-5,10H,(H,11,12).
What are the key properties of tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid?
tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid has a molecular weight of 1355.52 g/mol, XLogP of 13.44, 27 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1H-indol-4-yl)-4-oxobutoxy]propanoate;N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxamide;1H-indole-4-carboxylic acid is sourced from PubChem (CID 160904222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).