(3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide

C36H29FN2O2 — CID 98412228

IUPAC(3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide
SMILESO=C(C[C@@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12)Nc1ccccc1F
InChIInChI=1S/C36H29FN2O2/c37-33-19-8-9-20-34(33)38-36(40)23-31(27-14-11-17-29(22-27)41-28-15-5-2-6-16-28)32-25-39(24-26-12-3-1-4-13-26)35-21-10-7-18-30(32)35/h1-22,25,31H,23-24H2,(H,38,40)/t31-/m0/s1
InChIKeyZCCIWBOFWUUKQP-HKBQPEDESA-N
MW540.64 g/mol
LogP8.78
Rot. Bonds9

About (3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide

(3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide (PubChem CID 98412228) has the molecular formula C36H29FN2O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is (3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide
PubChem CID98412228
Molecular FormulaC36H29FN2O2
Molecular Weight540.64 g/mol
Exact Mass540.22
IUPAC Name(3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide
SMILESO=C(C[C@@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12)Nc1ccccc1F
InChIInChI=1S/C36H29FN2O2/c37-33-19-8-9-20-34(33)38-36(40)23-31(27-14-11-17-29(22-27)41-28-15-5-2-6-16-28)32-25-39(24-26-12-3-1-4-13-26)35-21-10-7-18-30(32)35/h1-22,25,31H,23-24H2,(H,38,40)/t31-/m0/s1
InChIKeyZCCIWBOFWUUKQP-HKBQPEDESA-N
XLogP8.78
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluorophenyl)-3-(4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
CID 42774253
3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-thiophen-2-ylpropanamide
CID 4142450
(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
(3R)-3-(1-benzylindol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93052046
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064403
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)-3-(3-phenoxyphenyl)propanamide
CID 98438529
(3R)-3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-morpholin-4-ylpropan-1-one
CID 98443323
3-[3-(4-chlorophenoxy)phenyl]-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 83277982
3-[3-(4-chlorophenoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 83273427
(3S)-N-benzyl-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)propanamide
CID 92952967
(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)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide?
The IUPAC name of (3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide (CID 98412228) is (3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide is O=C(C[C@@H](c1cccc(Oc2ccccc2)c1)c1cn(Cc2ccccc2)c2ccccc12)Nc1ccccc1F.
What is the InChIKey of (3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide?
The InChIKey is ZCCIWBOFWUUKQP-HKBQPEDESA-N. The full InChI is InChI=1S/C36H29FN2O2/c37-33-19-8-9-20-34(33)38-36(40)23-31(27-14-11-17-29(22-27)41-28-15-5-2-6-16-28)32-25-39(24-26-12-3-1-4-13-26)35-21-10-7-18-30(32)35/h1-22,25,31H,23-24H2,(H,38,40)/t31-/m0/s1.
What are the key properties of (3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide?
(3S)-3-(1-benzylindol-3-yl)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide has a molecular weight of 540.64 g/mol, XLogP of 8.78, 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)-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 98412228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).