6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C25H28ClN5O2 — CID 29139165

IUPAC6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H28ClN5O2/c26-18-6-7-22-21(16-18)20-9-11-31(17-23(20)28-22)25(33)27-10-8-24(32)30-14-12-29(13-15-30)19-4-2-1-3-5-19/h1-7,16,28H,8-15,17H2,(H,27,33)
InChIKeyZRIVUQKFYHIPLL-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.63
Rot. Bonds4

About 6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 29139165) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID29139165
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(CCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H28ClN5O2/c26-18-6-7-22-21(16-18)20-9-11-31(17-23(20)28-22)25(33)27-10-8-24(32)30-14-12-29(13-15-30)19-4-2-1-3-5-19/h1-7,16,28H,8-15,17H2,(H,27,33)
InChIKeyZRIVUQKFYHIPLL-UHFFFAOYSA-N
XLogP3.63
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 29139165) is 6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(CCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is ZRIVUQKFYHIPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c26-18-6-7-22-21(16-18)20-9-11-31(17-23(20)28-22)25(33)27-10-8-24(32)30-14-12-29(13-15-30)19-4-2-1-3-5-19/h1-7,16,28H,8-15,17H2,(H,27,33).
What are the key properties of 6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 465.99 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 29139165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).