6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole

C21H17ClN2O — CID 134483324

IUPAC6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1c(-c3ccc4c(c3)CC(C)O4)cc(Cl)cc12
InChIInChI=1S/C21H17ClN2O/c1-11-7-14-8-13(3-4-19(14)25-11)17-9-15(22)10-18-16-5-6-23-12(2)20(16)24-21(17)18/h3-6,8-11,24H,7H2,1-2H3
InChIKeyXIVCYQCRXFARME-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.67
Rot. Bonds1

About 6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole

6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole (PubChem CID 134483324) has the molecular formula C21H17ClN2O and a molecular weight of 348.83 g/mol. Its IUPAC name is 6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole
PubChem CID134483324
Molecular FormulaC21H17ClN2O
Molecular Weight348.83 g/mol
Exact Mass348.10
IUPAC Name6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1c(-c3ccc4c(c3)CC(C)O4)cc(Cl)cc12
InChIInChI=1S/C21H17ClN2O/c1-11-7-14-8-13(3-4-19(14)25-11)17-9-15(22)10-18-16-5-6-23-12(2)20(16)24-21(17)18/h3-6,8-11,24H,7H2,1-2H3
InChIKeyXIVCYQCRXFARME-UHFFFAOYSA-N
XLogP5.67
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole (CID 134483324) is 6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole is Cc1nccc2c1[nH]c1c(-c3ccc4c(c3)CC(C)O4)cc(Cl)cc12.
What is the InChIKey of 6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole?
The InChIKey is XIVCYQCRXFARME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O/c1-11-7-14-8-13(3-4-19(14)25-11)17-9-15(22)10-18-16-5-6-23-12(2)20(16)24-21(17)18/h3-6,8-11,24H,7H2,1-2H3.
What are the key properties of 6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole?
6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole has a molecular weight of 348.83 g/mol, XLogP of 5.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-8-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 134483324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).