(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide

C32H29FN2O — CID 92952967

IUPAC(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc([C@H](CC(=O)NCc2ccccc2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C32H29FN2O/c1-23-8-7-11-26(18-23)29(19-32(36)34-20-24-9-3-2-4-10-24)30-22-35(31-13-6-5-12-28(30)31)21-25-14-16-27(33)17-15-25/h2-18,22,29H,19-21H2,1H3,(H,34,36)/t29-/m0/s1
InChIKeyKFCDNUFIISLFAD-LJAQVGFWSA-N
MW476.60 g/mol
LogP6.98
Rot. Bonds8

About (3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide

(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide (PubChem CID 92952967) has the molecular formula C32H29FN2O and a molecular weight of 476.60 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
PubChem CID92952967
Molecular FormulaC32H29FN2O
Molecular Weight476.60 g/mol
Exact Mass476.23
IUPAC Name(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc([C@H](CC(=O)NCc2ccccc2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C32H29FN2O/c1-23-8-7-11-26(18-23)29(19-32(36)34-20-24-9-3-2-4-10-24)30-22-35(31-13-6-5-12-28(30)31)21-25-14-16-27(33)17-15-25/h2-18,22,29H,19-21H2,1H3,(H,34,36)/t29-/m0/s1
InChIKeyKFCDNUFIISLFAD-LJAQVGFWSA-N
XLogP6.98
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-[(4-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92957100
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-phenylethyl)propanamide
CID 5000823
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 92957580
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 3576257
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide
CID 92961416
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 93012495
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide
CID 4252671
(3S)-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)propanamide
CID 93114899
3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 42774906
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
(3R)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 92917262

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide?
The IUPAC name of (3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide (CID 92952967) is (3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for (3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for (3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide is Cc1cccc([C@H](CC(=O)NCc2ccccc2)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1.
What is the InChIKey of (3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide?
The InChIKey is KFCDNUFIISLFAD-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H29FN2O/c1-23-8-7-11-26(18-23)29(19-32(36)34-20-24-9-3-2-4-10-24)30-22-35(31-13-6-5-12-28(30)31)21-25-14-16-27(33)17-15-25/h2-18,22,29H,19-21H2,1H3,(H,34,36)/t29-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide?
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 476.60 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 92952967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).