tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde

C108H118N8O19 — CID 158361682

IUPACtert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde
SMILESCC(C)(C)OC(=O)c1ccc(Cn2c(/C=C/[N+](=O)[O-])cc3cc(OCCN4CCOCC4)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(C=O)cc3cc(O)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(C=O)cc3cc(OCCN4CCOCC4)ccc32)cc1.Cc1ccc2[nH]c(C=O)cc2c1.Cc1ccc2c(c1)cc(C=O)n2Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33N3O6.C27H32N2O5.C22H23NO3.C21H21NO4.C10H9NO/c1-28(2,3)37-27(32)22-6-4-21(5-7-22)20-30-24(10-11-31(33)34)18-23-19-25(8-9-26(23)30)36-17-14-29-12-15-35-16-13-29;1-27(2,3)34-26(31)21-6-4-20(5-7-21)18-29-23(19-30)16-22-17-24(8-9-25(22)29)33-15-12-28-10-13-32-14-11-28;1-15-5-10-20-18(11-15)12-19(14-24)23(20)13-16-6-8-17(9-7-16)21(25)26-22(2,3)4;1-21(2,3)26-20(25)15-6-4-14(5-7-15)12-22-17(13-23)10-16-11-18(24)8-9-19(16)22;1-7-2-3-10-8(4-7)5-9(6-12)11-10/h4-11,18-19H,12-17,20H2,1-3H3;4-9,16-17,19H,10-15,18H2,1-3H3;5-12,14H,13H2,1-4H3;4-11,13,24H,12H2,1-3H3;2-6,11H,1H3/b11-10+;;;;
InChIKeyGTNTWVYLBQZHDY-RKKUYNIKSA-N
MW1832.17 g/mol
LogP19.99
Rot. Bonds26

About tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde

tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde (PubChem CID 158361682) has the molecular formula C108H118N8O19 and a molecular weight of 1832.17 g/mol. Its IUPAC name is tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde
PubChem CID158361682
Molecular FormulaC108H118N8O19
Molecular Weight1832.17 g/mol
Exact Mass1830.85
IUPAC Nametert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde
SMILESCC(C)(C)OC(=O)c1ccc(Cn2c(/C=C/[N+](=O)[O-])cc3cc(OCCN4CCOCC4)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(C=O)cc3cc(O)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(C=O)cc3cc(OCCN4CCOCC4)ccc32)cc1.Cc1ccc2[nH]c(C=O)cc2c1.Cc1ccc2c(c1)cc(C=O)n2Cc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H33N3O6.C27H32N2O5.C22H23NO3.C21H21NO4.C10H9NO/c1-28(2,3)37-27(32)22-6-4-21(5-7-22)20-30-24(10-11-31(33)34)18-23-19-25(8-9-26(23)30)36-17-14-29-12-15-35-16-13-29;1-27(2,3)34-26(31)21-6-4-20(5-7-21)18-29-23(19-30)16-22-17-24(8-9-25(22)29)33-15-12-28-10-13-32-14-11-28;1-15-5-10-20-18(11-15)12-19(14-24)23(20)13-16-6-8-17(9-7-16)21(25)26-22(2,3)4;1-21(2,3)26-20(25)15-6-4-14(5-7-15)12-22-17(13-23)10-16-11-18(24)8-9-19(16)22;1-7-2-3-10-8(4-7)5-9(6-12)11-10/h4-11,18-19H,12-17,20H2,1-3H3;4-9,16-17,19H,10-15,18H2,1-3H3;5-12,14H,13H2,1-4H3;4-11,13,24H,12H2,1-3H3;2-6,11H,1H3/b11-10+;;;;
InChIKeyGTNTWVYLBQZHDY-RKKUYNIKSA-N
XLogP19.99
TPSA315.76 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.17
LogP ≤ 519.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde with MolForge

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Related Compounds

ethyl 5-(2-morpholin-4-ylethoxy)-1H-indole-2-carboxylate
CID 11623861
3-chloro-2-(4-hydroxyphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol;3-chloro-5-methyl-2-(4-methylphenyl)-1H-indole;dichloromethane;methane;5-methyl-2-(4-methylphenyl)-1H-indole
CID 159160969
N-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-imine oxide
CID 11684115
methyl (2S)-2-[[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]amino]-3-phenylpropanoate
CID 20604417
3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonic acid
CID 87792409
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
ethyl 5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxylate
CID 18668888
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
1-[6-hydroxy-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]naphthalen-2-yl]piperidin-4-ol
CID 67972760
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]benzoic acid
CID 68727410
(3E)-N-methyl-3-[[5-(2-morpholin-4-ylethoxy)-1H-indol-2-yl]methylidene]-2-oxo-1H-indole-5-sulfonamide
CID 69344373

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde?
The IUPAC name of tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde (CID 158361682) is tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde.
What is the SMILES notation for tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde?
The canonical SMILES for tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde is CC(C)(C)OC(=O)c1ccc(Cn2c(/C=C/[N+](=O)[O-])cc3cc(OCCN4CCOCC4)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(C=O)cc3cc(O)ccc32)cc1.CC(C)(C)OC(=O)c1ccc(Cn2c(C=O)cc3cc(OCCN4CCOCC4)ccc32)cc1.Cc1ccc2[nH]c(C=O)cc2c1.Cc1ccc2c(c1)cc(C=O)n2Cc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde?
The InChIKey is GTNTWVYLBQZHDY-RKKUYNIKSA-N. The full InChI is InChI=1S/C28H33N3O6.C27H32N2O5.C22H23NO3.C21H21NO4.C10H9NO/c1-28(2,3)37-27(32)22-6-4-21(5-7-22)20-30-24(10-11-31(33)34)18-23-19-25(8-9-26(23)30)36-17-14-29-12-15-35-16-13-29;1-27(2,3)34-26(31)21-6-4-20(5-7-21)18-29-23(19-30)16-22-17-24(8-9-25(22)29)33-15-12-28-10-13-32-14-11-28;1-15-5-10-20-18(11-15)12-19(14-24)23(20)13-16-6-8-17(9-7-16)21(25)26-22(2,3)4;1-21(2,3)26-20(25)15-6-4-14(5-7-15)12-22-17(13-23)10-16-11-18(24)8-9-19(16)22;1-7-2-3-10-8(4-7)5-9(6-12)11-10/h4-11,18-19H,12-17,20H2,1-3H3;4-9,16-17,19H,10-15,18H2,1-3H3;5-12,14H,13H2,1-4H3;4-11,13,24H,12H2,1-3H3;2-6,11H,1H3/b11-10+;;;;.
What are the key properties of tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde?
tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde has a molecular weight of 1832.17 g/mol, XLogP of 19.99, 26 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(2-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[2-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-2-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-2-carbaldehyde is sourced from PubChem (CID 158361682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).