5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid

C24H22N4O5 — CID 6235704

IUPAC5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid
SMILESCOc1cccc(-c2nc(C(=O)NC(CCC(N)=O)C(=O)O)cc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C24H22N4O5/c1-33-14-6-4-5-13(11-14)21-22-16(15-7-2-3-8-17(15)26-22)12-19(27-21)23(30)28-18(24(31)32)9-10-20(25)29/h2-8,11-12,18,26H,9-10H2,1H3,(H2,25,29)(H,28,30)(H,31,32)
InChIKeyQTBJFKRUROHLCQ-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.84
Rot. Bonds8

About 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid

5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 6235704) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid
PubChem CID6235704
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid
SMILESCOc1cccc(-c2nc(C(=O)NC(CCC(N)=O)C(=O)O)cc3c2[nH]c2ccccc23)c1
InChIInChI=1S/C24H22N4O5/c1-33-14-6-4-5-13(11-14)21-22-16(15-7-2-3-8-17(15)26-22)12-19(27-21)23(30)28-18(24(31)32)9-10-20(25)29/h2-8,11-12,18,26H,9-10H2,1H3,(H2,25,29)(H,28,30)(H,31,32)
InChIKeyQTBJFKRUROHLCQ-UHFFFAOYSA-N
XLogP2.84
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid 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 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid (CID 6235704) is 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid is COc1cccc(-c2nc(C(=O)NC(CCC(N)=O)C(=O)O)cc3c2[nH]c2ccccc23)c1.
What is the InChIKey of 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is QTBJFKRUROHLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-33-14-6-4-5-13(11-14)21-22-16(15-7-2-3-8-17(15)26-22)12-19(27-21)23(30)28-18(24(31)32)9-10-20(25)29/h2-8,11-12,18,26H,9-10H2,1H3,(H2,25,29)(H,28,30)(H,31,32).
What are the key properties of 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid?
5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 446.46 g/mol, XLogP of 2.84, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 6235704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).