3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide

C28H29ClN2O — CID 42777994

IUPAC3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide
SMILESCCCCNC(=O)CC(c1cccc(Cl)c1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H29ClN2O/c1-2-3-16-30-28(32)18-25(22-12-9-13-23(29)17-22)26-20-31(19-21-10-5-4-6-11-21)27-15-8-7-14-24(26)27/h4-15,17,20,25H,2-3,16,18-19H2,1H3,(H,30,32)
InChIKeyNYPPZBRIGZCRGR-UHFFFAOYSA-N
MW445.01 g/mol
LogP6.78
Rot. Bonds9

About 3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide

3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide (PubChem CID 42777994) has the molecular formula C28H29ClN2O and a molecular weight of 445.01 g/mol. Its IUPAC name is 3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide
PubChem CID42777994
Molecular FormulaC28H29ClN2O
Molecular Weight445.01 g/mol
Exact Mass444.20
IUPAC Name3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide
SMILESCCCCNC(=O)CC(c1cccc(Cl)c1)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H29ClN2O/c1-2-3-16-30-28(32)18-25(22-12-9-13-23(29)17-22)26-20-31(19-21-10-5-4-6-11-21)27-15-8-7-14-24(26)27/h4-15,17,20,25H,2-3,16,18-19H2,1H3,(H,30,32)
InChIKeyNYPPZBRIGZCRGR-UHFFFAOYSA-N
XLogP6.78
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-propylpropanamide
CID 3468833
3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide
CID 5140407
(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide
CID 92961932
(3R)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 98437405
(3R)-3-(4-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-pentylpropanamide
CID 93002169
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-propylpropanamide
CID 92961416
3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 42774906
(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 92950106
(3R)-N-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]propanamide
CID 93012491
3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 3481488
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-3-(3-methylphenyl)-N-(2-phenylethyl)propanamide
CID 5000823
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide
CID 4252671

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide?
The IUPAC name of 3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide (CID 42777994) is 3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide.
What is the SMILES notation for 3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide?
The canonical SMILES for 3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide is CCCCNC(=O)CC(c1cccc(Cl)c1)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide?
The InChIKey is NYPPZBRIGZCRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O/c1-2-3-16-30-28(32)18-25(22-12-9-13-23(29)17-22)26-20-31(19-21-10-5-4-6-11-21)27-15-8-7-14-24(26)27/h4-15,17,20,25H,2-3,16,18-19H2,1H3,(H,30,32).
What are the key properties of 3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide?
3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide has a molecular weight of 445.01 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide is sourced from PubChem (CID 42777994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).