(3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide

C36H37N3O2 — CID 98443792

IUPAC(3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(C[C@@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12)NCCN1CCCC1
InChIInChI=1S/C36H37N3O2/c40-36(37-20-23-38-21-9-10-22-38)25-33(29-14-11-17-31(24-29)41-30-15-5-2-6-16-30)34-27-39(26-28-12-3-1-4-13-28)35-19-8-7-18-32(34)35/h1-8,11-19,24,27,33H,9-10,20-23,25-26H2,(H,37,40)/t33-/m0/s1
InChIKeyIMLBZPJYUUDNNW-XIFFEERXSA-N
MW543.71 g/mol
LogP7.22
Rot. Bonds11

About (3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide

(3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 98443792) has the molecular formula C36H37N3O2 and a molecular weight of 543.71 g/mol. Its IUPAC name is (3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID98443792
Molecular FormulaC36H37N3O2
Molecular Weight543.71 g/mol
Exact Mass543.29
IUPAC Name(3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(C[C@@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12)NCCN1CCCC1
InChIInChI=1S/C36H37N3O2/c40-36(37-20-23-38-21-9-10-22-38)25-33(29-14-11-17-31(24-29)41-30-15-5-2-6-16-30)34-27-39(26-28-12-3-1-4-13-28)35-19-8-7-18-32(34)35/h1-8,11-19,24,27,33H,9-10,20-23,25-26H2,(H,37,40)/t33-/m0/s1
InChIKeyIMLBZPJYUUDNNW-XIFFEERXSA-N
XLogP7.22
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42774245
3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 83277982
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
CID 98438529
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98444635
(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 98437111
(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98443759
(3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide
CID 98412228
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98431828
(3R)-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-phenoxyphenyl)propanamide
CID 93119955
(3S)-3-(3,5-dimethoxyphenyl)-3-(1-methylindol-3-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92959586

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of (3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 98443792) is (3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for (3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for (3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide is O=C(C[C@@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12)NCCN1CCCC1.
What is the InChIKey of (3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is IMLBZPJYUUDNNW-XIFFEERXSA-N. The full InChI is InChI=1S/C36H37N3O2/c40-36(37-20-23-38-21-9-10-22-38)25-33(29-14-11-17-31(24-29)41-30-15-5-2-6-16-30)34-27-39(26-28-12-3-1-4-13-28)35-19-8-7-18-32(34)35/h1-8,11-19,24,27,33H,9-10,20-23,25-26H2,(H,37,40)/t33-/m0/s1.
What are the key properties of (3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
(3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 543.71 g/mol, XLogP of 7.22, 11 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-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 98443792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).