N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide

C32H43N3O3 — CID 5166385

IUPACN-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C32H43N3O3/c1-3-5-20-35(32(37)26-11-7-6-8-12-26)24-31(36)34(23-25-15-17-28(18-16-25)38-4-2)21-19-27-22-33-30-14-10-9-13-29(27)30/h9-10,13-18,22,26,33H,3-8,11-12,19-21,23-24H2,1-2H3
InChIKeyPZSJCVAASRLEJI-UHFFFAOYSA-N
MW517.71 g/mol
LogP6.35
Rot. Bonds13

About N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide

N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 5166385) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
PubChem CID5166385
Molecular FormulaC32H43N3O3
Molecular Weight517.71 g/mol
Exact Mass517.33
IUPAC NameN-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C32H43N3O3/c1-3-5-20-35(32(37)26-11-7-6-8-12-26)24-31(36)34(23-25-15-17-28(18-16-25)38-4-2)21-19-27-22-33-30-14-10-9-13-29(27)30/h9-10,13-18,22,26,33H,3-8,11-12,19-21,23-24H2,1-2H3
InChIKeyPZSJCVAASRLEJI-UHFFFAOYSA-N
XLogP6.35
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide (CID 5166385) is N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)C1CCCCC1.
What is the InChIKey of N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is PZSJCVAASRLEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-3-5-20-35(32(37)26-11-7-6-8-12-26)24-31(36)34(23-25-15-17-28(18-16-25)38-4-2)21-19-27-22-33-30-14-10-9-13-29(27)30/h9-10,13-18,22,26,33H,3-8,11-12,19-21,23-24H2,1-2H3.
What are the key properties of N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide?
N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 517.71 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 5166385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).