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

C20H24N2O3 — CID 11551847

IUPAC2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CCCCC1)CC2
InChIInChI=1S/C20H24N2O3/c23-19(24)13-22-17-9-5-4-8-15(17)16-12-21(11-10-18(16)22)20(25)14-6-2-1-3-7-14/h4-5,8-9,14H,1-3,6-7,10-13H2,(H,23,24)
InChIKeyMWALGAXFBJFLOX-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.19
Rot. Bonds3

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

2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11551847) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11551847
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CCCCC1)CC2
InChIInChI=1S/C20H24N2O3/c23-19(24)13-22-17-9-5-4-8-15(17)16-12-21(11-10-18(16)22)20(25)14-6-2-1-3-7-14/h4-5,8-9,14H,1-3,6-7,10-13H2,(H,23,24)
InChIKeyMWALGAXFBJFLOX-UHFFFAOYSA-N
XLogP3.19
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.19
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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11551847) is 2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CN(C(=O)C1CCCCC1)CC2.
What is the InChIKey of 2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is MWALGAXFBJFLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-19(24)13-22-17-9-5-4-8-15(17)16-12-21(11-10-18(16)22)20(25)14-6-2-1-3-7-14/h4-5,8-9,14H,1-3,6-7,10-13H2,(H,23,24).
What are the key properties of 2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 340.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexanecarbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11551847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).