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

C23H24N2O3 — CID 11516353

IUPAC2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCC(C)c1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C23H24N2O3/c1-15(2)17-8-9-20-18(12-17)19-13-24(23(28)16-6-4-3-5-7-16)11-10-21(19)25(20)14-22(26)27/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27)
InChIKeyGILPFRBHUUZGDZ-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.05
Rot. Bonds4

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

2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 11516353) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID11516353
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCC(C)c1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C23H24N2O3/c1-15(2)17-8-9-20-18(12-17)19-13-24(23(28)16-6-4-3-5-7-16)11-10-21(19)25(20)14-22(26)27/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27)
InChIKeyGILPFRBHUUZGDZ-UHFFFAOYSA-N
XLogP4.05
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.05
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-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 11516353) is 2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is GILPFRBHUUZGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-15(2)17-8-9-20-18(12-17)19-13-24(23(28)16-6-4-3-5-7-16)11-10-21(19)25(20)14-22(26)27/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,26,27).
What are the key properties of 2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 376.46 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-8-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 11516353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).