1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid

C35H50ClNO2 — CID 150752665

IUPAC1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid
SMILESCCCCCCCCCCCCCCCCc1c(CCC)n(Cc2ccccc2Cl)c2cc(C(=O)O)ccc12
InChIInChI=1S/C35H50ClNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-31-25-24-28(35(38)39)26-34(31)37(33(30)20-4-2)27-29-21-18-19-23-32(29)36/h18-19,21,23-26H,3-17,20,22,27H2,1-2H3,(H,38,39)
InChIKeyJWEVDHIZVMINOM-UHFFFAOYSA-N
MW552.24 g/mol
LogP11.02
Rot. Bonds20

About 1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid

1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid (PubChem CID 150752665) has the molecular formula C35H50ClNO2 and a molecular weight of 552.24 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid
PubChem CID150752665
Molecular FormulaC35H50ClNO2
Molecular Weight552.24 g/mol
Exact Mass551.35
IUPAC Name1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid
SMILESCCCCCCCCCCCCCCCCc1c(CCC)n(Cc2ccccc2Cl)c2cc(C(=O)O)ccc12
InChIInChI=1S/C35H50ClNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-31-25-24-28(35(38)39)26-34(31)37(33(30)20-4-2)27-29-21-18-19-23-32(29)36/h18-19,21,23-26H,3-17,20,22,27H2,1-2H3,(H,38,39)
InChIKeyJWEVDHIZVMINOM-UHFFFAOYSA-N
XLogP11.02
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.24
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
CID 10223376
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
CID 22627306
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466
1-[(2-chlorophenyl)methyl]-3-(morpholine-4-carbonyl)-2-propylindole-6-carboxamide
CID 22627368
2-chloro-1-[(2-chlorophenyl)methyl]-3-ethylindole-6-carboxamide
CID 22627339
methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
CID 22627428
methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
CID 22627302
methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
CID 10137253
1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid
CID 22627202
1-[(2-chlorophenyl)methyl]-3-ethyl-2-propanoylindole-6-carboxamide
CID 10270421
3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062900
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-5-carboxylate
CID 22627488

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid (CID 150752665) is 1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid is CCCCCCCCCCCCCCCCc1c(CCC)n(Cc2ccccc2Cl)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid?
The InChIKey is JWEVDHIZVMINOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50ClNO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-31-25-24-28(35(38)39)26-34(31)37(33(30)20-4-2)27-29-21-18-19-23-32(29)36/h18-19,21,23-26H,3-17,20,22,27H2,1-2H3,(H,38,39).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid?
1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid has a molecular weight of 552.24 g/mol, XLogP of 11.02, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid is sourced from PubChem (CID 150752665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).