6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C17H21ClN4O2 — CID 42569993

IUPAC6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC(C)NC(=O)CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C17H21ClN4O2/c1-10(2)20-16(23)8-19-17(24)22-6-5-12-13-7-11(18)3-4-14(13)21-15(12)9-22/h3-4,7,10,21H,5-6,8-9H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyADMMDNVOZDNYAO-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.41
Rot. Bonds3

About 6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 42569993) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID42569993
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCC(C)NC(=O)CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C17H21ClN4O2/c1-10(2)20-16(23)8-19-17(24)22-6-5-12-13-7-11(18)3-4-14(13)21-15(12)9-22/h3-4,7,10,21H,5-6,8-9H2,1-2H3,(H,19,24)(H,20,23)
InChIKeyADMMDNVOZDNYAO-UHFFFAOYSA-N
XLogP2.41
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 42569993) is 6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is CC(C)NC(=O)CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of 6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is ADMMDNVOZDNYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-10(2)20-16(23)8-19-17(24)22-6-5-12-13-7-11(18)3-4-14(13)21-15(12)9-22/h3-4,7,10,21H,5-6,8-9H2,1-2H3,(H,19,24)(H,20,23).
What are the key properties of 6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 42569993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).