(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide

C28H29FN2O — CID 93012495

IUPAC(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide
SMILESCc1cccc([C@H](CC(=O)NC(C)C)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C28H29FN2O/c1-19(2)30-28(32)16-25(22-8-6-7-20(3)15-22)26-18-31(27-10-5-4-9-24(26)27)17-21-11-13-23(29)14-12-21/h4-15,18-19,25H,16-17H2,1-3H3,(H,30,32)/t25-/m0/s1
InChIKeyMUHWGNYOFSGVKO-VWLOTQADSA-N
MW428.55 g/mol
LogP6.18
Rot. Bonds7

About (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide

(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide (PubChem CID 93012495) has the molecular formula C28H29FN2O and a molecular weight of 428.55 g/mol. Its IUPAC name is (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide
PubChem CID93012495
Molecular FormulaC28H29FN2O
Molecular Weight428.55 g/mol
Exact Mass428.23
IUPAC Name(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide
SMILESCc1cccc([C@H](CC(=O)NC(C)C)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1
InChIInChI=1S/C28H29FN2O/c1-19(2)30-28(32)16-25(22-8-6-7-20(3)15-22)26-18-31(27-10-5-4-9-24(26)27)17-21-11-13-23(29)14-12-21/h4-15,18-19,25H,16-17H2,1-3H3,(H,30,32)/t25-/m0/s1
InChIKeyMUHWGNYOFSGVKO-VWLOTQADSA-N
XLogP6.18
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 56.18
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
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92952967
(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
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-phenylethyl)propanamide
CID 5000823
(3R)-N-[(2S)-butan-2-yl]-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]propanamide
CID 93114906
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide
CID 4252671
(3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
CID 93012491
(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-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-1-piperidin-1-ylpropan-1-one
CID 3980086

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide?
The IUPAC name of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide (CID 93012495) is (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide.
What is the SMILES notation for (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide?
The canonical SMILES for (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide is Cc1cccc([C@H](CC(=O)NC(C)C)c2cn(Cc3ccc(F)cc3)c3ccccc23)c1.
What is the InChIKey of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide?
The InChIKey is MUHWGNYOFSGVKO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29FN2O/c1-19(2)30-28(32)16-25(22-8-6-7-20(3)15-22)26-18-31(27-10-5-4-9-24(26)27)17-21-11-13-23(29)14-12-21/h4-15,18-19,25H,16-17H2,1-3H3,(H,30,32)/t25-/m0/s1.
What are the key properties of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide?
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide has a molecular weight of 428.55 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide is sourced from PubChem (CID 93012495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).