(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C31H31ClF3N3O — CID 98444635

IUPAC(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(C[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)c1cn(Cc2ccccc2)c2ccccc12)NCCN1CCCC1
InChIInChI=1S/C31H31ClF3N3O/c32-28-13-12-23(18-27(28)31(33,34)35)25(19-30(39)36-14-17-37-15-6-7-16-37)26-21-38(20-22-8-2-1-3-9-22)29-11-5-4-10-24(26)29/h1-5,8-13,18,21,25H,6-7,14-17,19-20H2,(H,36,39)/t25-/m0/s1
InChIKeyXGGBDBCINDOCAU-VWLOTQADSA-N
MW554.06 g/mol
LogP7.10
Rot. Bonds9

About (3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide

(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 98444635) has the molecular formula C31H31ClF3N3O and a molecular weight of 554.06 g/mol. Its IUPAC name is (3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID98444635
Molecular FormulaC31H31ClF3N3O
Molecular Weight554.06 g/mol
Exact Mass553.21
IUPAC Name(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(C[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)c1cn(Cc2ccccc2)c2ccccc12)NCCN1CCCC1
InChIInChI=1S/C31H31ClF3N3O/c32-28-13-12-23(18-27(28)31(33,34)35)25(19-30(39)36-14-17-37-15-6-7-16-37)26-21-38(20-22-8-2-1-3-9-22)29-11-5-4-10-24(26)29/h1-5,8-13,18,21,25H,6-7,14-17,19-20H2,(H,36,39)/t25-/m0/s1
InChIKeyXGGBDBCINDOCAU-VWLOTQADSA-N
XLogP7.10
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98443792
3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42774245
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 42804840
(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
CID 98444613
(3S)-3-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 98443806
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-phenylpropanamide
CID 83278658
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 98444385
(3R)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-(4-phenylmethoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 98443759
(3R)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-piperidin-1-ylethyl)propanamide
CID 98437111
(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-phenylpropanamide
CID 98444386
(3S)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(furan-2-ylmethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 98444374
3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 83277982

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of (3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 98444635) is (3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for (3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for (3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide is O=C(C[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)c1cn(Cc2ccccc2)c2ccccc12)NCCN1CCCC1.
What is the InChIKey of (3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is XGGBDBCINDOCAU-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31ClF3N3O/c32-28-13-12-23(18-27(28)31(33,34)35)25(19-30(39)36-14-17-37-15-6-7-16-37)26-21-38(20-22-8-2-1-3-9-22)29-11-5-4-10-24(26)29/h1-5,8-13,18,21,25H,6-7,14-17,19-20H2,(H,36,39)/t25-/m0/s1.
What are the key properties of (3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
(3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 554.06 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzylindol-3-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 98444635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).