(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide

C32H31N3O3 — CID 93110594

IUPAC(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCOc1cc(OC)cc([C@@H](CC(=O)NCc2ccncc2)c2cn(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C32H31N3O3/c1-37-26-16-25(17-27(18-26)38-2)29(19-32(36)34-20-23-12-14-33-15-13-23)30-22-35(21-24-8-4-3-5-9-24)31-11-7-6-10-28(30)31/h3-18,22,29H,19-21H2,1-2H3,(H,34,36)/t29-/m1/s1
InChIKeyJPAUZNICYNKJFO-GDLZYMKVSA-N
MW505.62 g/mol
LogP5.94
Rot. Bonds10

About (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide

(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 93110594) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
PubChem CID93110594
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Name(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCOc1cc(OC)cc([C@@H](CC(=O)NCc2ccncc2)c2cn(Cc3ccccc3)c3ccccc23)c1
InChIInChI=1S/C32H31N3O3/c1-37-26-16-25(17-27(18-26)38-2)29(19-32(36)34-20-23-12-14-33-15-13-23)30-22-35(21-24-8-4-3-5-9-24)31-11-7-6-10-28(30)31/h3-18,22,29H,19-21H2,1-2H3,(H,34,36)/t29-/m1/s1
InChIKeyJPAUZNICYNKJFO-GDLZYMKVSA-N
XLogP5.94
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 93110467
(3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 98524903
(3R)-3-(1-benzylindol-3-yl)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 98926923
3-(3,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
CID 71957654
(3S)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926938
(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926939
3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 42778189
N-benzyl-3-(1-benzylindol-3-yl)-3-(2-methoxyphenyl)propanamide
CID 83285550
3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide
CID 4522568
(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 92950106
3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 3481488
(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98431828

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide (CID 93110594) is (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide is COc1cc(OC)cc([C@@H](CC(=O)NCc2ccncc2)c2cn(Cc3ccccc3)c3ccccc23)c1.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is JPAUZNICYNKJFO-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-37-26-16-25(17-27(18-26)38-2)29(19-32(36)34-20-23-12-14-33-15-13-23)30-22-35(21-24-8-4-3-5-9-24)31-11-7-6-10-28(30)31/h3-18,22,29H,19-21H2,1-2H3,(H,34,36)/t29-/m1/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 505.62 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 93110594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).