1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid

C18H22ClN2O2+ — CID 18317859

IUPAC1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid
SMILESCn1c2c(c3cc(Cl)ccc31)CC[N+](C)(C1(C(=O)O)CCC1)C2
InChIInChI=1S/C18H21ClN2O2/c1-20-15-5-4-12(19)10-14(15)13-6-9-21(2,11-16(13)20)18(17(22)23)7-3-8-18/h4-5,10H,3,6-9,11H2,1-2H3/p+1
InChIKeyVBSPPRFZGQKDLT-UHFFFAOYSA-O
MW333.84 g/mol
LogP3.34
Rot. Bonds2

About 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid

1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid (PubChem CID 18317859) has the molecular formula C18H22ClN2O2+ and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid
PubChem CID18317859
Molecular FormulaC18H22ClN2O2+
Molecular Weight333.84 g/mol
Exact Mass333.14
IUPAC Name1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid
SMILESCn1c2c(c3cc(Cl)ccc31)CC[N+](C)(C1(C(=O)O)CCC1)C2
InChIInChI=1S/C18H21ClN2O2/c1-20-15-5-4-12(19)10-14(15)13-6-9-21(2,11-16(13)20)18(17(22)23)7-3-8-18/h4-5,10H,3,6-9,11H2,1-2H3/p+1
InChIKeyVBSPPRFZGQKDLT-UHFFFAOYSA-O
XLogP3.34
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid (CID 18317859) is 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid is Cn1c2c(c3cc(Cl)ccc31)CC[N+](C)(C1(C(=O)O)CCC1)C2.
What is the InChIKey of 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid?
The InChIKey is VBSPPRFZGQKDLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN2O2/c1-20-15-5-4-12(19)10-14(15)13-6-9-21(2,11-16(13)20)18(17(22)23)7-3-8-18/h4-5,10H,3,6-9,11H2,1-2H3/p+1.
What are the key properties of 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid?
1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid has a molecular weight of 333.84 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2-ium-2-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 18317859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).