2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone

C22H23ClN6O — CID 5038378

IUPAC2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIInChI=1S/C22H23ClN6O/c1-14-7-8-19-16(11-14)17-12-27(2)10-9-20(17)29(19)21(30)13-28-25-22(24-26-28)15-5-3-4-6-18(15)23/h3-8,11,17,20H,9-10,12-13H2,1-2H3
InChIKeySSDCVOWMGCLSRS-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.14
Rot. Bonds3

About 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone

2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone (PubChem CID 5038378) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
PubChem CID5038378
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIInChI=1S/C22H23ClN6O/c1-14-7-8-19-16(11-14)17-12-27(2)10-9-20(17)29(19)21(30)13-28-25-22(24-26-28)15-5-3-4-6-18(15)23/h3-8,11,17,20H,9-10,12-13H2,1-2H3
InChIKeySSDCVOWMGCLSRS-UHFFFAOYSA-N
XLogP3.14
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone?
The IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone (CID 5038378) is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone.
What is the SMILES notation for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone?
The canonical SMILES for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1nnc(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone?
The InChIKey is SSDCVOWMGCLSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c1-14-7-8-19-16(11-14)17-12-27(2)10-9-20(17)29(19)21(30)13-28-25-22(24-26-28)15-5-3-4-6-18(15)23/h3-8,11,17,20H,9-10,12-13H2,1-2H3.
What are the key properties of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone?
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone has a molecular weight of 422.92 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone is sourced from PubChem (CID 5038378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).