1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate

C27H33ClN2O2 — CID 91138238

IUPAC1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CC(C)(N)C3CCCCC3)cc2c1C(=O)OC(C)c1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN2O2/c1-17-25(26(31)32-18(2)20-10-12-22(28)13-11-20)23-15-19(9-14-24(23)30-17)16-27(3,29)21-7-5-4-6-8-21/h9-15,18,21,30H,4-8,16,29H2,1-3H3
InChIKeyNFNNYQFPIJMJQT-UHFFFAOYSA-N
MW453.03 g/mol
LogP6.89
Rot. Bonds6

About 1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate

1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate (PubChem CID 91138238) has the molecular formula C27H33ClN2O2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate
PubChem CID91138238
Molecular FormulaC27H33ClN2O2
Molecular Weight453.03 g/mol
Exact Mass452.22
IUPAC Name1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(CC(C)(N)C3CCCCC3)cc2c1C(=O)OC(C)c1ccc(Cl)cc1
InChIInChI=1S/C27H33ClN2O2/c1-17-25(26(31)32-18(2)20-10-12-22(28)13-11-20)23-15-19(9-14-24(23)30-17)16-27(3,29)21-7-5-4-6-8-21/h9-15,18,21,30H,4-8,16,29H2,1-3H3
InChIKeyNFNNYQFPIJMJQT-UHFFFAOYSA-N
XLogP6.89
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of 1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate (CID 91138238) is 1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for 1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for 1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate is Cc1[nH]c2ccc(CC(C)(N)C3CCCCC3)cc2c1C(=O)OC(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate?
The InChIKey is NFNNYQFPIJMJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O2/c1-17-25(26(31)32-18(2)20-10-12-22(28)13-11-20)23-15-19(9-14-24(23)30-17)16-27(3,29)21-7-5-4-6-8-21/h9-15,18,21,30H,4-8,16,29H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate?
1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate has a molecular weight of 453.03 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)ethyl 5-(2-amino-2-cyclohexylpropyl)-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 91138238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).