2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate

C49H56N6O4 — CID 157056208

IUPAC2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1cnc2c(ccn2CC2CCCCC2)c1.O=C(O)c1cc(C2CC2)cnc1Cc1cnc2c(ccn2CC2CCCCC2)c1
InChIInChI=1S/C25H29N3O2.C24H27N3O2/c1-30-25(29)22-13-21(19-7-8-19)15-26-23(22)12-18-11-20-9-10-28(24(20)27-14-18)16-17-5-3-2-4-6-17;28-24(29)21-12-20(18-6-7-18)14-25-22(21)11-17-10-19-8-9-27(23(19)26-13-17)15-16-4-2-1-3-5-16/h9-11,13-15,17,19H,2-8,12,16H2,1H3;8-10,12-14,16,18H,1-7,11,15H2,(H,28,29)
InChIKeyAAUAOFJYADHOEQ-UHFFFAOYSA-N
MW793.03 g/mol
LogP10.44
Rot. Bonds12

About 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate

2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate (PubChem CID 157056208) has the molecular formula C49H56N6O4 and a molecular weight of 793.03 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate
PubChem CID157056208
Molecular FormulaC49H56N6O4
Molecular Weight793.03 g/mol
Exact Mass792.44
IUPAC Name2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)cnc1Cc1cnc2c(ccn2CC2CCCCC2)c1.O=C(O)c1cc(C2CC2)cnc1Cc1cnc2c(ccn2CC2CCCCC2)c1
InChIInChI=1S/C25H29N3O2.C24H27N3O2/c1-30-25(29)22-13-21(19-7-8-19)15-26-23(22)12-18-11-20-9-10-28(24(20)27-14-18)16-17-5-3-2-4-6-17;28-24(29)21-12-20(18-6-7-18)14-25-22(21)11-17-10-19-8-9-27(23(19)26-13-17)15-16-4-2-1-3-5-16/h9-11,13-15,17,19H,2-8,12,16H2,1H3;8-10,12-14,16,18H,1-7,11,15H2,(H,28,29)
InChIKeyAAUAOFJYADHOEQ-UHFFFAOYSA-N
XLogP10.44
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.03
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 9-[(2-fluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127025997
Methyl 9-[(4-fluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127025998
Methyl 9-[(2,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127025999
Methyl 9-[(2,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026302
Methyl 9-[(2,6-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026310
Methyl 9-[(3,4-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026311
Methyl 9-[(3,5-difluorophenyl)methyl]pyrido[2,3-b]indole-3-carboxylate
CID 127026312
Methyl 9-benzylpyrido[2,3-b]indole-3-carboxylate
CID 127026898
9-Benzylpyrido[2,3-b]indole-3-carboxylic acid
CID 127027465
Methyl 2-(4-fluorophenyl)-1-methyl-6-(propanoylamino)-3-pyridin-4-ylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 59936492
methyl 1-(4-fluorobenzyl)-6-methyl-4-(p-tolyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 71209421
Methyl 1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridine-5-carboxylate
CID 71209454

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate?
The IUPAC name of 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate (CID 157056208) is 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1Cc1cnc2c(ccn2CC2CCCCC2)c1.O=C(O)c1cc(C2CC2)cnc1Cc1cnc2c(ccn2CC2CCCCC2)c1.
What is the InChIKey of 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate?
The InChIKey is AAUAOFJYADHOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2.C24H27N3O2/c1-30-25(29)22-13-21(19-7-8-19)15-26-23(22)12-18-11-20-9-10-28(24(20)27-14-18)16-17-5-3-2-4-6-17;28-24(29)21-12-20(18-6-7-18)14-25-22(21)11-17-10-19-8-9-27(23(19)26-13-17)15-16-4-2-1-3-5-16/h9-11,13-15,17,19H,2-8,12,16H2,1H3;8-10,12-14,16,18H,1-7,11,15H2,(H,28,29).
What are the key properties of 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate?
2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate has a molecular weight of 793.03 g/mol, XLogP of 10.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid;methyl 2-[[1-(cyclohexylmethyl)pyrrolo[2,3-b]pyridin-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 157056208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).