2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid

C21H17N3O4 — CID 91434944

IUPAC2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid
SMILESO=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2Cc1ccccc1
InChIInChI=1S/C21H17N3O4/c25-12-23-21-14(8-18(27)28)6-7-15-20(21)19-16(9-22-10-17(19)26)24(15)11-13-4-2-1-3-5-13/h1-7,9-10,12,26H,8,11H2,(H,23,25)(H,27,28)
InChIKeyVDZVUAILNFOQGQ-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.14
Rot. Bonds6

About 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid

2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid (PubChem CID 91434944) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid.

Molecular Properties

Compound Name2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid
PubChem CID91434944
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid
SMILESO=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2Cc1ccccc1
InChIInChI=1S/C21H17N3O4/c25-12-23-21-14(8-18(27)28)6-7-15-20(21)19-16(9-22-10-17(19)26)24(15)11-13-4-2-1-3-5-13/h1-7,9-10,12,26H,8,11H2,(H,23,25)(H,27,28)
InChIKeyVDZVUAILNFOQGQ-UHFFFAOYSA-N
XLogP3.14
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[9-[(3-fluorophenyl)methyl]-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid
CID 90834708
2-[5-formamido-4-hydroxy-9-[(3-phenoxyphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid
CID 90747773
2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid
CID 91462733
2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid
CID 90720662
1-benzyl-5-hydroxy-3-methyl-1,7-naphthyridin-2-one
CID 90073694
9-benzyl-5-hydroxy-7-methylcarbazole-4-carboxamide
CID 22739371
2-(3-benzoyl-2-formamidophenyl)acetic acid
CID 168651167
2-[3-benzyl-5-chloro-2-(2-hydroxyphenyl)imidazol-4-yl]acetic acid
CID 136888510
1-benzyl-4-chloropyrazolo[3,4-c]pyridin-3-amine
CID 118463415
9-benzyl-6-fluorocarbazol-4-ol
CID 18671696
9-benzyl-3-chlorocarbazol-4-ol
CID 18671656
1-benzyl-3-(4-hydroxyphenyl)pyrrolo[2,3-c]pyridine-2-carbaldehyde
CID 86346086

Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid?
The IUPAC name of 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid (CID 91434944) is 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid.
What is the SMILES notation for 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid?
The canonical SMILES for 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid is O=CNc1c(CC(=O)O)ccc2c1c1c(O)cncc1n2Cc1ccccc1.
What is the InChIKey of 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid?
The InChIKey is VDZVUAILNFOQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-12-23-21-14(8-18(27)28)6-7-15-20(21)19-16(9-22-10-17(19)26)24(15)11-13-4-2-1-3-5-13/h1-7,9-10,12,26H,8,11H2,(H,23,25)(H,27,28).
What are the key properties of 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid?
2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid has a molecular weight of 375.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid is sourced from PubChem (CID 91434944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).