N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide

C25H28N4O4 — CID 166835361

IUPACN-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
SMILESCN1Cc2c(c3ccccc3n2CC2=CCCC(/C=C/C(=O)NO)=C2)C(C(=O)N(C)C=O)C1
InChIInChI=1S/C25H28N4O4/c1-27-14-20(25(32)28(2)16-30)24-19-8-3-4-9-21(19)29(22(24)15-27)13-18-7-5-6-17(12-18)10-11-23(31)26-33/h3-4,7-12,16,20,33H,5-6,13-15H2,1-2H3,(H,26,31)/b11-10+
InChIKeyYKLYEHNJKLEIAF-ZHACJKMWSA-N
MW448.52 g/mol
LogP2.49
Rot. Bonds6

About N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide

N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide (PubChem CID 166835361) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide.

Molecular Properties

Compound NameN-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
PubChem CID166835361
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide
SMILESCN1Cc2c(c3ccccc3n2CC2=CCCC(/C=C/C(=O)NO)=C2)C(C(=O)N(C)C=O)C1
InChIInChI=1S/C25H28N4O4/c1-27-14-20(25(32)28(2)16-30)24-19-8-3-4-9-21(19)29(22(24)15-27)13-18-7-5-6-17(12-18)10-11-23(31)26-33/h3-4,7-12,16,20,33H,5-6,13-15H2,1-2H3,(H,26,31)/b11-10+
InChIKeyYKLYEHNJKLEIAF-ZHACJKMWSA-N
XLogP2.49
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
The IUPAC name of N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide (CID 166835361) is N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide.
What is the SMILES notation for N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
The canonical SMILES for N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide is CN1Cc2c(c3ccccc3n2CC2=CCCC(/C=C/C(=O)NO)=C2)C(C(=O)N(C)C=O)C1.
What is the InChIKey of N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
The InChIKey is YKLYEHNJKLEIAF-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-27-14-20(25(32)28(2)16-30)24-19-8-3-4-9-21(19)29(22(24)15-27)13-18-7-5-6-17(12-18)10-11-23(31)26-33/h3-4,7-12,16,20,33H,5-6,13-15H2,1-2H3,(H,26,31)/b11-10+.
What are the key properties of N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide?
N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-9-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]cyclohexa-1,5-dien-1-yl]methyl]-N,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-4-carboxamide is sourced from PubChem (CID 166835361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).