N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide

C23H20N4O2 — CID 86991457

IUPACN-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)c3cc4c(ccc5ccccc54)[nH]3)cc2)CCN1
InChIInChI=1S/C23H20N4O2/c28-22-14-27(12-11-24-22)17-8-6-16(7-9-17)25-23(29)21-13-19-18-4-2-1-3-15(18)5-10-20(19)26-21/h1-10,13,26H,11-12,14H2,(H,24,28)(H,25,29)
InChIKeyDPMHWHXQQOWSCT-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.51
Rot. Bonds3

About N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide

N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide (PubChem CID 86991457) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide
PubChem CID86991457
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC NameN-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)c3cc4c(ccc5ccccc54)[nH]3)cc2)CCN1
InChIInChI=1S/C23H20N4O2/c28-22-14-27(12-11-24-22)17-8-6-16(7-9-17)25-23(29)21-13-19-18-4-2-1-3-15(18)5-10-20(19)26-21/h1-10,13,26H,11-12,14H2,(H,24,28)(H,25,29)
InChIKeyDPMHWHXQQOWSCT-UHFFFAOYSA-N
XLogP3.51
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide
CID 78875733
3-hydroxy-N-[4-(3-oxopiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 51105836
N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 58543334
N-(3-acetamido-4-methylphenyl)-3H-benzo[e]indole-2-carboxamide
CID 87019067
5-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]furan-2-carboxamide
CID 46473375
4-[(2-methylcyclopropanecarbonyl)amino]-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46473729
2-(2,5-dimethyl-1H-indol-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]acetamide
CID 46443208
4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467941
1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide
CID 78876541
N-[4-(3-oxopiperazin-1-yl)phenyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 78876546
N-[4-(3-oxopiperazin-1-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 78866394
1-ethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]indole-2-carboxamide
CID 55959478

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide?
The IUPAC name of N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide (CID 86991457) is N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide.
What is the SMILES notation for N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide?
The canonical SMILES for N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide is O=C1CN(c2ccc(NC(=O)c3cc4c(ccc5ccccc54)[nH]3)cc2)CCN1.
What is the InChIKey of N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide?
The InChIKey is DPMHWHXQQOWSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c28-22-14-27(12-11-24-22)17-8-6-16(7-9-17)25-23(29)21-13-19-18-4-2-1-3-15(18)5-10-20(19)26-21/h1-10,13,26H,11-12,14H2,(H,24,28)(H,25,29).
What are the key properties of N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide?
N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide is sourced from PubChem (CID 86991457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).