2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol

C21H25N3O — CID 53380367

IUPAC2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C)CC3CC(O)c1ccncc1
InChIInChI=1S/C21H25N3O/c1-14-3-4-19-18(11-14)17-7-10-24(2)13-16(21(17)23-19)12-20(25)15-5-8-22-9-6-15/h3-6,8-9,11,16,20,23,25H,7,10,12-13H2,1-2H3
InChIKeyJTMLAWURSBPROY-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.57
Rot. Bonds3

About 2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol

2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol (PubChem CID 53380367) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol
PubChem CID53380367
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C)CC3CC(O)c1ccncc1
InChIInChI=1S/C21H25N3O/c1-14-3-4-19-18(11-14)17-7-10-24(2)13-16(21(17)23-19)12-20(25)15-5-8-22-9-6-15/h3-6,8-9,11,16,20,23,25H,7,10,12-13H2,1-2H3
InChIKeyJTMLAWURSBPROY-UHFFFAOYSA-N
XLogP3.57
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol?
The IUPAC name of 2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol (CID 53380367) is 2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol.
What is the SMILES notation for 2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol?
The canonical SMILES for 2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol is Cc1ccc2[nH]c3c(c2c1)CCN(C)CC3CC(O)c1ccncc1.
What is the InChIKey of 2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol?
The InChIKey is JTMLAWURSBPROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-14-3-4-19-18(11-14)17-7-10-24(2)13-16(21(17)23-19)12-20(25)15-5-8-22-9-6-15/h3-6,8-9,11,16,20,23,25H,7,10,12-13H2,1-2H3.
What are the key properties of 2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol?
2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol has a molecular weight of 335.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl)-1-pyridin-4-ylethanol is sourced from PubChem (CID 53380367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).