3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide

C33H36ClN5O3 — CID 56941081

IUPAC3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide
SMILESCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1c(C(=O)NCCc2ccncc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C33H36ClN5O3/c1-22(40)39(21-24-8-4-2-5-9-24)31(33(42)37-26-10-6-3-7-11-26)29-27-13-12-25(34)20-28(27)38-30(29)32(41)36-19-16-23-14-17-35-18-15-23/h2,4-5,8-9,12-15,17-18,20,26,31,38H,3,6-7,10-11,16,19,21H2,1H3,(H,36,41)(H,37,42)
InChIKeyNUDOFPZNMCFUGO-UHFFFAOYSA-N
MW586.14 g/mol
LogP5.73
Rot. Bonds10

About 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide

3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide (PubChem CID 56941081) has the molecular formula C33H36ClN5O3 and a molecular weight of 586.14 g/mol. Its IUPAC name is 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide
PubChem CID56941081
Molecular FormulaC33H36ClN5O3
Molecular Weight586.14 g/mol
Exact Mass585.25
IUPAC Name3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide
SMILESCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1c(C(=O)NCCc2ccncc2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C33H36ClN5O3/c1-22(40)39(21-24-8-4-2-5-9-24)31(33(42)37-26-10-6-3-7-11-26)29-27-13-12-25(34)20-28(27)38-30(29)32(41)36-19-16-23-14-17-35-18-15-23/h2,4-5,8-9,12-15,17-18,20,26,31,38H,3,6-7,10-11,16,19,21H2,1H3,(H,36,41)(H,37,42)
InChIKeyNUDOFPZNMCFUGO-UHFFFAOYSA-N
XLogP5.73
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.14
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide?
The IUPAC name of 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide (CID 56941081) is 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide is CC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCCC1)c1c(C(=O)NCCc2ccncc2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide?
The InChIKey is NUDOFPZNMCFUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O3/c1-22(40)39(21-24-8-4-2-5-9-24)31(33(42)37-26-10-6-3-7-11-26)29-27-13-12-25(34)20-28(27)38-30(29)32(41)36-19-16-23-14-17-35-18-15-23/h2,4-5,8-9,12-15,17-18,20,26,31,38H,3,6-7,10-11,16,19,21H2,1H3,(H,36,41)(H,37,42).
What are the key properties of 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide?
3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide has a molecular weight of 586.14 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-N-(2-pyridin-4-ylethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 56941081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).