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

C28H29FN2O — CID 92961416

IUPAC(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide
SMILESCCCNC(=O)C[C@@H](c1cccc(C)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C28H29FN2O/c1-3-15-30-28(32)17-25(22-8-6-7-20(2)16-22)26-19-31(27-10-5-4-9-24(26)27)18-21-11-13-23(29)14-12-21/h4-14,16,19,25H,3,15,17-18H2,1-2H3,(H,30,32)/t25-/m0/s1
InChIKeyNDQAFHQQFOBYKA-VWLOTQADSA-N
MW428.55 g/mol
LogP6.19
Rot. Bonds8

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

(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide (PubChem CID 92961416) 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-propylpropanamide.

Molecular Properties

Compound Name(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide
PubChem CID92961416
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-propylpropanamide
SMILESCCCNC(=O)C[C@@H](c1cccc(C)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C28H29FN2O/c1-3-15-30-28(32)17-25(22-8-6-7-20(2)16-22)26-19-31(27-10-5-4-9-24(26)27)18-21-11-13-23(29)14-12-21/h4-14,16,19,25H,3,15,17-18H2,1-2H3,(H,30,32)/t25-/m0/s1
InChIKeyNDQAFHQQFOBYKA-VWLOTQADSA-N
XLogP6.19
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 56.19
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
(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
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide
CID 4252671
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 93012495
3-(3-chlorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-propylpropanamide
CID 3468833
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-propyl-3-thiophen-3-ylpropanamide
CID 42774268
(3R)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-pentylpropanamide
CID 93002169
3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 42774906
(3S)-3-(3-methylphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-methylpropyl)propanamide
CID 93114899

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide?
The IUPAC name of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide (CID 92961416) is (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide.
What is the SMILES notation for (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide?
The canonical SMILES for (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide is CCCNC(=O)C[C@@H](c1cccc(C)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of (3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide?
The InChIKey is NDQAFHQQFOBYKA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29FN2O/c1-3-15-30-28(32)17-25(22-8-6-7-20(2)16-22)26-19-31(27-10-5-4-9-24(26)27)18-21-11-13-23(29)14-12-21/h4-14,16,19,25H,3,15,17-18H2,1-2H3,(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-propylpropanamide?
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide has a molecular weight of 428.55 g/mol, XLogP of 6.19, 8 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-propylpropanamide is sourced from PubChem (CID 92961416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).