2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide

C27H31Cl2N3O2 — CID 86809811

IUPAC2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)C(c1ccccc1Cl)N(CCc1c[nH]c2ccccc12)C(=O)CCl
InChIInChI=1S/C27H31Cl2N3O2/c1-18-8-2-6-12-23(18)31-27(34)26(21-10-3-5-11-22(21)29)32(25(33)16-28)15-14-19-17-30-24-13-7-4-9-20(19)24/h3-5,7,9-11,13,17-18,23,26,30H,2,6,8,12,14-16H2,1H3,(H,31,34)
InChIKeyJCFWCPUOXNUXOZ-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.87
Rot. Bonds8

About 2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide

2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide (PubChem CID 86809811) has the molecular formula C27H31Cl2N3O2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
PubChem CID86809811
Molecular FormulaC27H31Cl2N3O2
Molecular Weight500.47 g/mol
Exact Mass499.18
IUPAC Name2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)C(c1ccccc1Cl)N(CCc1c[nH]c2ccccc12)C(=O)CCl
InChIInChI=1S/C27H31Cl2N3O2/c1-18-8-2-6-12-23(18)31-27(34)26(21-10-3-5-11-22(21)29)32(25(33)16-28)15-14-19-17-30-24-13-7-4-9-20(19)24/h3-5,7,9-11,13,17-18,23,26,30H,2,6,8,12,14-16H2,1H3,(H,31,34)
InChIKeyJCFWCPUOXNUXOZ-UHFFFAOYSA-N
XLogP5.87
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-2-(2-chlorophenyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92912376
(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 100910081
(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 100910080
(2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 100910111
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809761
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169328
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 82087538
2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(2-methylcyclohexyl)propanamide
CID 47003746
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 126008458
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 126008452
N-[2-(1H-indol-3-yl)ethyl]-N-methylcyclopentanecarboxamide
CID 110733076
(2R)-2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-methylphenyl)acetamide
CID 99735855

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide (CID 86809811) is 2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide is CC1CCCCC1NC(=O)C(c1ccccc1Cl)N(CCc1c[nH]c2ccccc12)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide?
The InChIKey is JCFWCPUOXNUXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O2/c1-18-8-2-6-12-23(18)31-27(34)26(21-10-3-5-11-22(21)29)32(25(33)16-28)15-14-19-17-30-24-13-7-4-9-20(19)24/h3-5,7,9-11,13,17-18,23,26,30H,2,6,8,12,14-16H2,1H3,(H,31,34).
What are the key properties of 2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide?
2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide has a molecular weight of 500.47 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[2-(1H-indol-3-yl)ethyl]amino]-2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 86809811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).