1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride

C22H33ClN2O — CID 2952090

IUPAC1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
SMILESCc1ccc2c(c1)c1c(n2CC(O)CN2CCCCCC2)CCCC1.Cl
InChIInChI=1S/C22H32N2O.ClH/c1-17-10-11-22-20(14-17)19-8-4-5-9-21(19)24(22)16-18(25)15-23-12-6-2-3-7-13-23;/h10-11,14,18,25H,2-9,12-13,15-16H2,1H3;1H
InChIKeyROZKRKFXPOOQNU-UHFFFAOYSA-N
MW376.97 g/mol
LogP4.49
Rot. Bonds4

About 1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride

1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride (PubChem CID 2952090) has the molecular formula C22H33ClN2O and a molecular weight of 376.97 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
PubChem CID2952090
Molecular FormulaC22H33ClN2O
Molecular Weight376.97 g/mol
Exact Mass376.23
IUPAC Name1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
SMILESCc1ccc2c(c1)c1c(n2CC(O)CN2CCCCCC2)CCCC1.Cl
InChIInChI=1S/C22H32N2O.ClH/c1-17-10-11-22-20(14-17)19-8-4-5-9-21(19)24(22)16-18(25)15-23-12-6-2-3-7-13-23;/h10-11,14,18,25H,2-9,12-13,15-16H2,1H3;1H
InChIKeyROZKRKFXPOOQNU-UHFFFAOYSA-N
XLogP4.49
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.97
LogP ≤ 54.49
H-Bond Donors ≤ 51
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-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride (CID 2952090) is 1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride is Cc1ccc2c(c1)c1c(n2CC(O)CN2CCCCCC2)CCCC1.Cl.
What is the InChIKey of 1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
The InChIKey is ROZKRKFXPOOQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O.ClH/c1-17-10-11-22-20(14-17)19-8-4-5-9-21(19)24(22)16-18(25)15-23-12-6-2-3-7-13-23;/h10-11,14,18,25H,2-9,12-13,15-16H2,1H3;1H.
What are the key properties of 1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride has a molecular weight of 376.97 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 2952090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).