5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride

C19H18ClNO — CID 172844267

IUPAC5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride
SMILESCCC(c1ccccc1)n1cc(C(=O)Cl)c2cc(C)ccc21
InChIInChI=1S/C19H18ClNO/c1-3-17(14-7-5-4-6-8-14)21-12-16(19(20)22)15-11-13(2)9-10-18(15)21/h4-12,17H,3H2,1-2H3
InChIKeyXEZWGVQWZWBZOH-UHFFFAOYSA-N
MW311.81 g/mol
LogP5.33
Rot. Bonds4

About 5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride

5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride (PubChem CID 172844267) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is 5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride
PubChem CID172844267
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride
SMILESCCC(c1ccccc1)n1cc(C(=O)Cl)c2cc(C)ccc21
InChIInChI=1S/C19H18ClNO/c1-3-17(14-7-5-4-6-8-14)21-12-16(19(20)22)15-11-13(2)9-10-18(15)21/h4-12,17H,3H2,1-2H3
InChIKeyXEZWGVQWZWBZOH-UHFFFAOYSA-N
XLogP5.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.81
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-methylphenyl)-2-phenylbutan-1-one
CID 146009774
1-ethyl-5-methylindole-3-carboxylic acid
CID 52911028
ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
CID 90894244
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 143904209
2-phenyl-1-(1-phenylpropyl)pyrrole-3-carboxylic acid
CID 68665395
2-methyl-1-[(1S)-1-phenylpropyl]pyrrole
CID 175326097
3-(5-chloro-3-methylindol-1-yl)-3-phenylpropan-1-amine
CID 141126928
1-(1,5-dimethylindol-3-yl)-2-(ethylamino)butan-1-one
CID 162765617
2-chloro-1-(6-methyl-1H-indol-3-yl)-2-phenylethanone
CID 90302343
1,5-dimethylindole-3-carboxamide
CID 119084556
1-[1-(4-methylphenyl)propyl]indole
CID 141127002
4-methyl-1-(1-phenylpropyl)-N-propan-2-ylimidazol-2-amine
CID 106569605

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride?
The IUPAC name of 5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride (CID 172844267) is 5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride.
What is the SMILES notation for 5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride?
The canonical SMILES for 5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride is CCC(c1ccccc1)n1cc(C(=O)Cl)c2cc(C)ccc21.
What is the InChIKey of 5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride?
The InChIKey is XEZWGVQWZWBZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO/c1-3-17(14-7-5-4-6-8-14)21-12-16(19(20)22)15-11-13(2)9-10-18(15)21/h4-12,17H,3H2,1-2H3.
What are the key properties of 5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride?
5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride has a molecular weight of 311.81 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-phenylpropyl)indole-3-carbonyl chloride is sourced from PubChem (CID 172844267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).