(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide

C31H37N3O — CID 93120105

IUPAC(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide
SMILESCCn1cc([C@@H](CC(=O)N(CCN(C)C)Cc2ccccc2)c2cccc(C)c2)c2ccccc21
InChIInChI=1S/C31H37N3O/c1-5-33-23-29(27-16-9-10-17-30(27)33)28(26-15-11-12-24(2)20-26)21-31(35)34(19-18-32(3)4)22-25-13-7-6-8-14-25/h6-17,20,23,28H,5,18-19,21-22H2,1-4H3/t28-/m0/s1
InChIKeyUUJXUYFPJGJCJT-NDEPHWFRSA-N
MW467.66 g/mol
LogP6.08
Rot. Bonds10

About (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide

(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide (PubChem CID 93120105) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide
PubChem CID93120105
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC Name(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide
SMILESCCn1cc([C@@H](CC(=O)N(CCN(C)C)Cc2ccccc2)c2cccc(C)c2)c2ccccc21
InChIInChI=1S/C31H37N3O/c1-5-33-23-29(27-16-9-10-17-30(27)33)28(26-15-11-12-24(2)20-26)21-31(35)34(19-18-32(3)4)22-25-13-7-6-8-14-25/h6-17,20,23,28H,5,18-19,21-22H2,1-4H3/t28-/m0/s1
InChIKeyUUJXUYFPJGJCJT-NDEPHWFRSA-N
XLogP6.08
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(3-phenylmethoxyphenyl)propanamide
CID 42774847
N-benzyl-3-(1-benzylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)propanamide
CID 4299121
2-(1-ethylindol-3-yl)-2-(3-methylphenyl)ethanamine
CID 53213705
(3R)-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-phenoxyphenyl)propanamide
CID 93119955
N-[2-(dimethylamino)ethyl]-2-(1-ethylindol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46966320
3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanoic acid
CID 3542496
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92952967
N-benzyl-3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanamide
CID 3336280
1-(1-benzylindol-3-yl)-1-(3-methylphenyl)-6-pyridin-4-ylhexan-3-one;hydrochloride
CID 157298072
3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 42774906
(3R)-N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 93114906
(3R)-N-[(4-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92957100

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide?
The IUPAC name of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide (CID 93120105) is (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide.
What is the SMILES notation for (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide?
The canonical SMILES for (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide is CCn1cc([C@@H](CC(=O)N(CCN(C)C)Cc2ccccc2)c2cccc(C)c2)c2ccccc21.
What is the InChIKey of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide?
The InChIKey is UUJXUYFPJGJCJT-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H37N3O/c1-5-33-23-29(27-16-9-10-17-30(27)33)28(26-15-11-12-24(2)20-26)21-31(35)34(19-18-32(3)4)22-25-13-7-6-8-14-25/h6-17,20,23,28H,5,18-19,21-22H2,1-4H3/t28-/m0/s1.
What are the key properties of (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide?
(3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide has a molecular weight of 467.66 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-N-[2-(dimethylamino)ethyl]-3-(1-ethylindol-3-yl)-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 93120105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).