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

C21H20N2O4 — CID 11631965

IUPAC2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCOc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C21H20N2O4/c1-27-15-7-8-18-16(11-15)17-12-22(21(26)14-5-3-2-4-6-14)10-9-19(17)23(18)13-20(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyJCYDUAGFTWKEMN-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.93
Rot. Bonds4

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

2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (PubChem CID 11631965) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
PubChem CID11631965
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
SMILESCOc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C21H20N2O4/c1-27-15-7-8-18-16(11-15)17-12-22(21(26)14-5-3-2-4-6-14)10-9-19(17)23(18)13-20(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25)
InChIKeyJCYDUAGFTWKEMN-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The IUPAC name of 2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid (CID 11631965) is 2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is COc1ccc2c(c1)c1c(n2CC(=O)O)CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
The InChIKey is JCYDUAGFTWKEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-27-15-7-8-18-16(11-15)17-12-22(21(26)14-5-3-2-4-6-14)10-9-19(17)23(18)13-20(24)25/h2-8,11H,9-10,12-13H2,1H3,(H,24,25).
What are the key properties of 2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid?
2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid has a molecular weight of 364.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid is sourced from PubChem (CID 11631965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).