[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride

C19H27ClN2O — CID 52993501

IUPAC[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)C1CCCC1.Cl
InChIInChI=1S/C19H26N2O.ClH/c1-13-7-8-17-15(11-13)16-12-20(2)10-9-18(16)21(17)19(22)14-5-3-4-6-14;/h7-8,11,14,16,18H,3-6,9-10,12H2,1-2H3;1H/t16-,18-;/m0./s1
InChIKeyXPYSKLPXDIGRKN-AKXYIILFSA-N
MW334.89 g/mol
LogP3.74
Rot. Bonds1

About [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride

[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride (PubChem CID 52993501) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride.

Molecular Properties

Compound Name[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
PubChem CID52993501
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
SMILESCc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)C1CCCC1.Cl
InChIInChI=1S/C19H26N2O.ClH/c1-13-7-8-17-15(11-13)16-12-20(2)10-9-18(16)21(17)19(22)14-5-3-4-6-14;/h7-8,11,14,16,18H,3-6,9-10,12H2,1-2H3;1H/t16-,18-;/m0./s1
InChIKeyXPYSKLPXDIGRKN-AKXYIILFSA-N
XLogP3.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride?
The IUPAC name of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride (CID 52993501) is [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride.
What is the SMILES notation for [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride?
The canonical SMILES for [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride is Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)C1CCCC1.Cl.
What is the InChIKey of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride?
The InChIKey is XPYSKLPXDIGRKN-AKXYIILFSA-N. The full InChI is InChI=1S/C19H26N2O.ClH/c1-13-7-8-17-15(11-13)16-12-20(2)10-9-18(16)21(17)19(22)14-5-3-4-6-14;/h7-8,11,14,16,18H,3-6,9-10,12H2,1-2H3;1H/t16-,18-;/m0./s1.
What are the key properties of [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride?
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride has a molecular weight of 334.89 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride is sourced from PubChem (CID 52993501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).