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

C17H18N2O3 — CID 11680956

IUPAC2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CC1)CC2
InChIInChI=1S/C17H18N2O3/c20-16(21)10-19-14-4-2-1-3-12(14)13-9-18(8-7-15(13)19)17(22)11-5-6-11/h1-4,11H,5-10H2,(H,20,21)
InChIKeyQJMWONYCPYAZIZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.02
Rot. Bonds3

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

2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11680956) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11680956
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CC1)CC2
InChIInChI=1S/C17H18N2O3/c20-16(21)10-19-14-4-2-1-3-12(14)13-9-18(8-7-15(13)19)17(22)11-5-6-11/h1-4,11H,5-10H2,(H,20,21)
InChIKeyQJMWONYCPYAZIZ-UHFFFAOYSA-N
XLogP2.02
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.02
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-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11680956) is 2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CC1)CC2.
What is the InChIKey of 2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is QJMWONYCPYAZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-16(21)10-19-14-4-2-1-3-12(14)13-9-18(8-7-15(13)19)17(22)11-5-6-11/h1-4,11H,5-10H2,(H,20,21).
What are the key properties of 2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 298.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11680956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).