2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid

C22H19N3O4 — CID 91462733

IUPAC2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid
SMILESCc1ccccc1Cn1c2cncc(O)c2c2c(NC=O)c(CC(=O)O)ccc21
InChIInChI=1S/C22H19N3O4/c1-13-4-2-3-5-15(13)11-25-16-7-6-14(8-19(28)29)22(24-12-26)21(16)20-17(25)9-23-10-18(20)27/h2-7,9-10,12,27H,8,11H2,1H3,(H,24,26)(H,28,29)
InChIKeyCANHIMOHWZJDSV-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.45
Rot. Bonds6

About 2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid

2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid (PubChem CID 91462733) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid
PubChem CID91462733
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid
SMILESCc1ccccc1Cn1c2cncc(O)c2c2c(NC=O)c(CC(=O)O)ccc21
InChIInChI=1S/C22H19N3O4/c1-13-4-2-3-5-15(13)11-25-16-7-6-14(8-19(28)29)22(24-12-26)21(16)20-17(25)9-23-10-18(20)27/h2-7,9-10,12,27H,8,11H2,1H3,(H,24,26)(H,28,29)
InChIKeyCANHIMOHWZJDSV-UHFFFAOYSA-N
XLogP3.45
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(9-benzyl-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl)acetic acid
CID 91434944
2-[5-formamido-4-hydroxy-9-[(4-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid
CID 90949155
2-[9-(cyclopentylmethyl)-5-formamido-4-hydroxypyrido[3,4-b]indol-6-yl]acetic acid
CID 90720662
2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 65172846
2-(2-methylphenyl)acetic acid
CID 67440217
methyl 5-hydroxy-9-[(2-phenylphenyl)methyl]carbazole-4-carboxylate
CID 22738163
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 60912930
2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]acetic acid
CID 103239796
2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 60904098
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
N-[1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethyl]formamide
CID 2987392

Frequently Asked Questions

What is the IUPAC name of 2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid?
The IUPAC name of 2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid (CID 91462733) is 2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid.
What is the SMILES notation for 2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid?
The canonical SMILES for 2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid is Cc1ccccc1Cn1c2cncc(O)c2c2c(NC=O)c(CC(=O)O)ccc21.
What is the InChIKey of 2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid?
The InChIKey is CANHIMOHWZJDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-13-4-2-3-5-15(13)11-25-16-7-6-14(8-19(28)29)22(24-12-26)21(16)20-17(25)9-23-10-18(20)27/h2-7,9-10,12,27H,8,11H2,1H3,(H,24,26)(H,28,29).
What are the key properties of 2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid?
2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid has a molecular weight of 389.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-formamido-4-hydroxy-9-[(2-methylphenyl)methyl]pyrido[3,4-b]indol-6-yl]acetic acid is sourced from PubChem (CID 91462733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).