2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid

C24H29ClN2O3S — CID 143093961

IUPAC2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid
SMILESCc1ccc(C2=C(C3CCCCC3)C3(C)CC=C(S(=O)O)C=C3N2)c(NC(=O)CCl)c1
InChIInChI=1S/C24H29ClN2O3S/c1-15-8-9-18(19(12-15)26-21(28)14-25)23-22(16-6-4-3-5-7-16)24(2)11-10-17(31(29)30)13-20(24)27-23/h8-10,12-13,16,27H,3-7,11,14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyVXEFTCSNELUESN-UHFFFAOYSA-N
MW461.03 g/mol
LogP5.47
Rot. Bonds5

About 2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid

2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid (PubChem CID 143093961) has the molecular formula C24H29ClN2O3S and a molecular weight of 461.03 g/mol. Its IUPAC name is 2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid.

Molecular Properties

Compound Name2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid
PubChem CID143093961
Molecular FormulaC24H29ClN2O3S
Molecular Weight461.03 g/mol
Exact Mass460.16
IUPAC Name2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid
SMILESCc1ccc(C2=C(C3CCCCC3)C3(C)CC=C(S(=O)O)C=C3N2)c(NC(=O)CCl)c1
InChIInChI=1S/C24H29ClN2O3S/c1-15-8-9-18(19(12-15)26-21(28)14-25)23-22(16-6-4-3-5-7-16)24(2)11-10-17(31(29)30)13-20(24)27-23/h8-10,12-13,16,27H,3-7,11,14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyVXEFTCSNELUESN-UHFFFAOYSA-N
XLogP5.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.03
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)-5-methylphenyl]acetamide
CID 123675940
2-chloro-N-(5-methyl-2-piperidin-1-ylphenyl)acetamide
CID 45371722
carbon dioxide;2-chloro-N-[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]acetamide
CID 123446442
N-(2-acetamido-5-methylphenyl)-3-cyclohexylpropanamide
CID 131913766
2-chloro-N-(2-hydroxy-4-methylphenyl)acetamide
CID 23513422
3-[acetyl(cyclopentyl)amino]-N-(2,5-dimethylphenyl)propanamide
CID 113116404
2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
CID 2497550
3-[(2-chloroacetyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 11265619
(2S)-2-(cyclohexylazaniumyl)-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7166279
N-(2-chloro-5-methylphenyl)cyclohexanecarboxamide
CID 123821603
cyclohexyl N-(2,5-dimethylphenyl)carbamate
CID 3262624
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17303230

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid?
The IUPAC name of 2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid (CID 143093961) is 2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid.
What is the SMILES notation for 2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid?
The canonical SMILES for 2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid is Cc1ccc(C2=C(C3CCCCC3)C3(C)CC=C(S(=O)O)C=C3N2)c(NC(=O)CCl)c1.
What is the InChIKey of 2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid?
The InChIKey is VXEFTCSNELUESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3S/c1-15-8-9-18(19(12-15)26-21(28)14-25)23-22(16-6-4-3-5-7-16)24(2)11-10-17(31(29)30)13-20(24)27-23/h8-10,12-13,16,27H,3-7,11,14H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid?
2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid has a molecular weight of 461.03 g/mol, XLogP of 5.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloroacetyl)amino]-4-methylphenyl]-3-cyclohexyl-3a-methyl-1,4-dihydroindole-6-sulfinic acid is sourced from PubChem (CID 143093961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).