methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate

C27H31N5O4 — CID 10505183

IUPACmethyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)CCCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C
InChIInChI=1S/C27H31N5O4/c1-18-29-21-16-28-14-13-22(21)31(18)15-8-6-5-7-12-24(33)20-17-32(27(35)30(2)3)23-11-9-10-19(25(20)23)26(34)36-4/h9-11,13-14,16-17H,5-8,12,15H2,1-4H3
InChIKeyGWSHLSXPHSDTOP-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.84
Rot. Bonds9

About methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate

methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate (PubChem CID 10505183) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate
PubChem CID10505183
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Namemethyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)CCCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C
InChIInChI=1S/C27H31N5O4/c1-18-29-21-16-28-14-13-22(21)31(18)15-8-6-5-7-12-24(33)20-17-32(27(35)30(2)3)23-11-9-10-19(25(20)23)26(34)36-4/h9-11,13-14,16-17H,5-8,12,15H2,1-4H3
InChIKeyGWSHLSXPHSDTOP-UHFFFAOYSA-N
XLogP4.84
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10529249
6-Benzofuran-2-yl-1-dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10531810
4-Methyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10694900
1-Dimethylcarbamoyl-3-[4-(2-methyl-benzoimidazol-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10791349
3-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1-(propane-2-sulfonyl)-1H-indole-4-carboxylic acid methyl ester
CID 10792315
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid benzyl ester
CID 10816905
1-Dimethylcarbamoyl-6-(4-fluoro-phenyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10841126
4-ethyl-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 10624048
1-Dimethylcarbamoyl-3-{2-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-acetyl}-1H-indole-4-carboxylic acid methyl ester
CID 10767539
1-Dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-6-phenylethynyl-1H-indole-4-carboxylic acid methyl ester
CID 10793625
1-(3,3-Dimethyl-2-oxo-butyl)-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 44385903
4-Ethynyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 9847128

Frequently Asked Questions

What is the IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate?
The IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate (CID 10505183) is methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)CCCCCCn1c(C)nc3cnccc31)cn2C(=O)N(C)C.
What is the InChIKey of methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate?
The InChIKey is GWSHLSXPHSDTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-18-29-21-16-28-14-13-22(21)31(18)15-8-6-5-7-12-24(33)20-17-32(27(35)30(2)3)23-11-9-10-19(25(20)23)26(34)36-4/h9-11,13-14,16-17H,5-8,12,15H2,1-4H3.
What are the key properties of methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate?
methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(dimethylcarbamoyl)-3-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]indole-4-carboxylate is sourced from PubChem (CID 10505183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).