methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate

C24H26ClNO3 — CID 22627428

IUPACmethyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
SMILESCCCc1c(C(=O)C(C)C)n(Cc2ccccc2Cl)c2cc(C(=O)OC)ccc12
InChIInChI=1S/C24H26ClNO3/c1-5-8-19-18-12-11-16(24(28)29-4)13-21(18)26(22(19)23(27)15(2)3)14-17-9-6-7-10-20(17)25/h6-7,9-13,15H,5,8,14H2,1-4H3
InChIKeyLQGFIJVZLBILOS-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.92
Rot. Bonds7

About methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate

methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate (PubChem CID 22627428) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
PubChem CID22627428
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Namemethyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
SMILESCCCc1c(C(=O)C(C)C)n(Cc2ccccc2Cl)c2cc(C(=O)OC)ccc12
InChIInChI=1S/C24H26ClNO3/c1-5-8-19-18-12-11-16(24(28)29-4)13-21(18)26(22(19)23(27)15(2)3)14-17-9-6-7-10-20(17)25/h6-7,9-13,15H,5,8,14H2,1-4H3
InChIKeyLQGFIJVZLBILOS-UHFFFAOYSA-N
XLogP5.92
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate
CID 67624107
methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
CID 22627324
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-5-carboxylate
CID 22627488
methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
CID 10137253
methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
CID 22627302
methyl 3-[(2-chlorophenyl)methyl]-1-(2-methylpropanoyl)-2-propylindolizine-6-carboxylate
CID 139765111
1-[(2-chlorophenyl)methyl]-3-ethyl-2-propanoylindole-6-carboxamide
CID 10270421
1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid
CID 150752665
2-chloro-1-[(2-chlorophenyl)methyl]-3-ethylindole-6-carboxamide
CID 22627339
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
CID 22627306
1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
1-[2-butyl-3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]-2-methylpropan-1-one
CID 18315589

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate?
The IUPAC name of methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate (CID 22627428) is methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate?
The canonical SMILES for methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate is CCCc1c(C(=O)C(C)C)n(Cc2ccccc2Cl)c2cc(C(=O)OC)ccc12.
What is the InChIKey of methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate?
The InChIKey is LQGFIJVZLBILOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-5-8-19-18-12-11-16(24(28)29-4)13-21(18)26(22(19)23(27)15(2)3)14-17-9-6-7-10-20(17)25/h6-7,9-13,15H,5,8,14H2,1-4H3.
What are the key properties of methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate?
methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate has a molecular weight of 411.93 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate is sourced from PubChem (CID 22627428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).