1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide

C20H21ClN2O — CID 58968486

IUPAC1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCCl)c3ccccc23)c1
InChIInChI=1S/C20H21ClN2O/c1-15-6-4-7-16(12-15)13-22-20(24)18-14-23(11-5-10-21)19-9-3-2-8-17(18)19/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,22,24)
InChIKeyOINQOCLLIVDJKE-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.51
Rot. Bonds6

About 1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide

1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58968486) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58968486
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCCl)c3ccccc23)c1
InChIInChI=1S/C20H21ClN2O/c1-15-6-4-7-16(12-15)13-22-20(24)18-14-23(11-5-10-21)19-9-3-2-8-17(18)19/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,22,24)
InChIKeyOINQOCLLIVDJKE-UHFFFAOYSA-N
XLogP4.51
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
CID 58968132
1-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]indole-3-carboxamide
CID 47072758
2-[[[1-(2-methoxyethyl)indole-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242888
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
7-methoxy-1-methyl-N-[(3-methylphenyl)methyl]indole-3-carboxamide
CID 143502442
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
2-chloro-4-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 99835975
2-fluoro-3-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80718612
2-bromo-5-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80979004
2,3-dihydroxy-N-[(3-methylphenyl)methyl]benzamide
CID 114343999
1-[3-(4-benzylpiperidin-1-yl)propyl]-N-[(2-chlorophenyl)methyl]indole-3-carboxamide
CID 58967885
N-[(3-methylphenyl)methyl]-2-(propan-2-ylamino)benzamide
CID 63107843

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58968486) is 1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide is Cc1cccc(CNC(=O)c2cn(CCCCl)c3ccccc23)c1.
What is the InChIKey of 1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is OINQOCLLIVDJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-15-6-4-7-16(12-15)13-22-20(24)18-14-23(11-5-10-21)19-9-3-2-8-17(18)19/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,22,24).
What are the key properties of 1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 340.85 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58968486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).