2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C25H22N2O3 — CID 68508048

IUPAC2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C25H22N2O3/c1-16-9-10-22-20(13-16)21-14-26(12-11-23(21)27(22)15-24(28)29)25(30)19-8-4-6-17-5-2-3-7-18(17)19/h2-10,13H,11-12,14-15H2,1H3,(H,28,29)
InChIKeyGEZZLXQCQXBMNF-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.39
Rot. Bonds3

About 2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 68508048) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID68508048
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccc3ccccc23)C1
InChIInChI=1S/C25H22N2O3/c1-16-9-10-22-20(13-16)21-14-26(12-11-23(21)27(22)15-24(28)29)25(30)19-8-4-6-17-5-2-3-7-18(17)19/h2-10,13H,11-12,14-15H2,1H3,(H,28,29)
InChIKeyGEZZLXQCQXBMNF-UHFFFAOYSA-N
XLogP4.39
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of 2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 68508048) is 2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is Cc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2cccc3ccccc23)C1.
What is the InChIKey of 2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is GEZZLXQCQXBMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-16-9-10-22-20(13-16)21-14-26(12-11-23(21)27(22)15-24(28)29)25(30)19-8-4-6-17-5-2-3-7-18(17)19/h2-10,13H,11-12,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 398.46 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methyl-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 68508048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).