2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

C21H20N2O4 — CID 11501456

IUPAC2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C21H20N2O4/c24-20(25)13-23-18-9-5-4-8-16(18)17-12-22(11-10-19(17)23)21(26)27-14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,24,25)
InChIKeyTZEPXJAKGIPYCK-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.42
Rot. Bonds4

About 2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid

2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 11501456) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID11501456
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C21H20N2O4/c24-20(25)13-23-18-9-5-4-8-16(18)17-12-22(11-10-19(17)23)21(26)27-14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,24,25)
InChIKeyTZEPXJAKGIPYCK-UHFFFAOYSA-N
XLogP3.42
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610221
benzyl 6-bromo-5-(2-oxobutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 163751186
2-[2-(2-cyclohexyl-2-phenylacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11604405
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
CID 86767494
2-[2-[(4-fluorophenyl)carbamothioyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 87478632
2-[2-[(4-methylphenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 141226558
2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 141226557
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 5,6,11-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 11003857
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 11501456) is 2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is TZEPXJAKGIPYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-20(25)13-23-18-9-5-4-8-16(18)17-12-22(11-10-19(17)23)21(26)27-14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,24,25).
What are the key properties of 2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 364.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 11501456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).