1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid

C17H19ClN2O2 — CID 18317957

IUPAC1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid
SMILESCn1c2c(c3cc(Cl)ccc31)CCNC2C1(C(=O)O)CCC1
InChIInChI=1S/C17H19ClN2O2/c1-20-13-4-3-10(18)9-12(13)11-5-8-19-15(14(11)20)17(16(21)22)6-2-7-17/h3-4,9,15,19H,2,5-8H2,1H3,(H,21,22)
InChIKeyHTHYDQSBWOMGNX-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.27
Rot. Bonds2

About 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid

1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid (PubChem CID 18317957) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid
PubChem CID18317957
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid
SMILESCn1c2c(c3cc(Cl)ccc31)CCNC2C1(C(=O)O)CCC1
InChIInChI=1S/C17H19ClN2O2/c1-20-13-4-3-10(18)9-12(13)11-5-8-19-15(14(11)20)17(16(21)22)6-2-7-17/h3-4,9,15,19H,2,5-8H2,1H3,(H,21,22)
InChIKeyHTHYDQSBWOMGNX-UHFFFAOYSA-N
XLogP3.27
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.27
H-Bond Donors ≤ 52
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 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid (CID 18317957) is 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid is Cn1c2c(c3cc(Cl)ccc31)CCNC2C1(C(=O)O)CCC1.
What is the InChIKey of 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid?
The InChIKey is HTHYDQSBWOMGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-20-13-4-3-10(18)9-12(13)11-5-8-19-15(14(11)20)17(16(21)22)6-2-7-17/h3-4,9,15,19H,2,5-8H2,1H3,(H,21,22).
What are the key properties of 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid?
1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid has a molecular weight of 318.80 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 18317957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).