(3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide

C32H31N3O2 — CID 98524903

IUPAC(3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCCOc1ccc([C@H](CC(=O)NCc2ccncc2)c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C32H31N3O2/c1-2-37-27-14-12-26(13-15-27)29(20-32(36)34-21-24-16-18-33-19-17-24)30-23-35(22-25-8-4-3-5-9-25)31-11-7-6-10-28(30)31/h3-19,23,29H,2,20-22H2,1H3,(H,34,36)/t29-/m0/s1
InChIKeyYWTVVZKAMXMKRL-LJAQVGFWSA-N
MW489.62 g/mol
LogP6.32
Rot. Bonds10

About (3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide

(3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 98524903) has the molecular formula C32H31N3O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is (3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
PubChem CID98524903
Molecular FormulaC32H31N3O2
Molecular Weight489.62 g/mol
Exact Mass489.24
IUPAC Name(3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCCOc1ccc([C@H](CC(=O)NCc2ccncc2)c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C32H31N3O2/c1-2-37-27-14-12-26(13-15-27)29(20-32(36)34-21-24-16-18-33-19-17-24)30-23-35(22-25-8-4-3-5-9-25)31-11-7-6-10-28(30)31/h3-19,23,29H,2,20-22H2,1H3,(H,34,36)/t29-/m0/s1
InChIKeyYWTVVZKAMXMKRL-LJAQVGFWSA-N
XLogP6.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(1-benzylindol-3-yl)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 98926923
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 93110594
(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926939
(3S)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926938
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98443722
(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 98250713
(3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 98773661
3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 3481488
(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 92950106
N-benzyl-3-(1-benzylindol-3-yl)-3-(2-methoxyphenyl)propanamide
CID 83285550
3-(1-benzylindol-3-yl)-N-[(4-ethoxyphenyl)methyl]propanamide
CID 4616418
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 98443619

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of (3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide (CID 98524903) is (3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for (3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for (3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide is CCOc1ccc([C@H](CC(=O)NCc2ccncc2)c2cn(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of (3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is YWTVVZKAMXMKRL-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31N3O2/c1-2-37-27-14-12-26(13-15-27)29(20-32(36)34-21-24-16-18-33-19-17-24)30-23-35(22-25-8-4-3-5-9-25)31-11-7-6-10-28(30)31/h3-19,23,29H,2,20-22H2,1H3,(H,34,36)/t29-/m0/s1.
What are the key properties of (3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide?
(3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 489.62 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 98524903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).