3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride

C31H37ClN4O — CID 159593923

IUPAC3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride
SMILESCc1cccc(C(CC(=O)NCCC2CCNCC2)c2cn(Cc3ccccc3)c3cnccc23)c1.Cl
InChIInChI=1S/C31H36N4O.ClH/c1-23-6-5-9-26(18-23)28(19-31(36)34-17-12-24-10-14-32-15-11-24)29-22-35(21-25-7-3-2-4-8-25)30-20-33-16-13-27(29)30;/h2-9,13,16,18,20,22,24,28,32H,10-12,14-15,17,19,21H2,1H3,(H,34,36);1H
InChIKeyNKNABNDQVLQKLF-UHFFFAOYSA-N
MW517.12 g/mol
LogP5.84
Rot. Bonds9

About 3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride

3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride (PubChem CID 159593923) has the molecular formula C31H37ClN4O and a molecular weight of 517.12 g/mol. Its IUPAC name is 3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride
PubChem CID159593923
Molecular FormulaC31H37ClN4O
Molecular Weight517.12 g/mol
Exact Mass516.27
IUPAC Name3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride
SMILESCc1cccc(C(CC(=O)NCCC2CCNCC2)c2cn(Cc3ccccc3)c3cnccc23)c1.Cl
InChIInChI=1S/C31H36N4O.ClH/c1-23-6-5-9-26(18-23)28(19-31(36)34-17-12-24-10-14-32-15-11-24)29-22-35(21-25-7-3-2-4-8-25)30-20-33-16-13-27(29)30;/h2-9,13,16,18,20,22,24,28,32H,10-12,14-15,17,19,21H2,1H3,(H,34,36);1H
InChIKeyNKNABNDQVLQKLF-UHFFFAOYSA-N
XLogP5.84
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579489
1-(7-benzylpyrrolo[2,3-d]pyrimidin-5-yl)-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one
CID 158911627
3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 42774906
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-phenylethyl)propanamide
CID 5000823
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92952967
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide
CID 92961416
(3R)-N-[(4-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92957100
(3S)-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)propanamide
CID 93114899
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide
CID 4252671
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 92957580
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 3576257
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride?
The IUPAC name of 3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride (CID 159593923) is 3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride is Cc1cccc(C(CC(=O)NCCC2CCNCC2)c2cn(Cc3ccccc3)c3cnccc23)c1.Cl.
What is the InChIKey of 3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride?
The InChIKey is NKNABNDQVLQKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O.ClH/c1-23-6-5-9-26(18-23)28(19-31(36)34-17-12-24-10-14-32-15-11-24)29-22-35(21-25-7-3-2-4-8-25)30-20-33-16-13-27(29)30;/h2-9,13,16,18,20,22,24,28,32H,10-12,14-15,17,19,21H2,1H3,(H,34,36);1H.
What are the key properties of 3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride?
3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride has a molecular weight of 517.12 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrrolo[2,3-c]pyridin-3-yl)-3-(3-methylphenyl)-N-(2-piperidin-4-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 159593923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).