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

C22H22N2O3 — CID 11610221

IUPAC2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C22H22N2O3/c25-21(11-10-16-6-2-1-3-7-16)23-13-12-20-18(14-23)17-8-4-5-9-19(17)24(20)15-22(26)27/h1-9H,10-15H2,(H,26,27)
InChIKeyHKLVJZUYRIJMBC-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.24
Rot. Bonds5

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

2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11610221) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11610221
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)CCc1ccccc1)CC2
InChIInChI=1S/C22H22N2O3/c25-21(11-10-16-6-2-1-3-7-16)23-13-12-20-18(14-23)17-8-4-5-9-19(17)24(20)15-22(26)27/h1-9H,10-15H2,(H,26,27)
InChIKeyHKLVJZUYRIJMBC-UHFFFAOYSA-N
XLogP3.24
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11501456
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
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
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
sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate
CID 140518361
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722
8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 70843060
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 114522812
2-chloro-1-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 42695028

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11610221) is 2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)CCc1ccccc1)CC2.
What is the InChIKey of 2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is HKLVJZUYRIJMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-21(11-10-16-6-2-1-3-7-16)23-13-12-20-18(14-23)17-8-4-5-9-19(17)24(20)15-22(26)27/h1-9H,10-15H2,(H,26,27).
What are the key properties of 2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 362.43 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11610221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).