[3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol

C19H22N2O — CID 22720454

IUPAC[3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol
SMILESOCc1cccc(-c2cccc3c2N2CCNCCC2C3)c1
InChIInChI=1S/C19H22N2O/c22-13-14-3-1-4-15(11-14)18-6-2-5-16-12-17-7-8-20-9-10-21(17)19(16)18/h1-6,11,17,20,22H,7-10,12-13H2
InChIKeyWYKOTVPFNDYPGE-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.57
Rot. Bonds2

About [3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol

[3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol (PubChem CID 22720454) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is [3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol.

Molecular Properties

Compound Name[3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol
PubChem CID22720454
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name[3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol
SMILESOCc1cccc(-c2cccc3c2N2CCNCCC2C3)c1
InChIInChI=1S/C19H22N2O/c22-13-14-3-1-4-15(11-14)18-6-2-5-16-12-17-7-8-20-9-10-21(17)19(16)18/h1-6,11,17,20,22H,7-10,12-13H2
InChIKeyWYKOTVPFNDYPGE-UHFFFAOYSA-N
XLogP2.57
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol?
The IUPAC name of [3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol (CID 22720454) is [3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol.
What is the SMILES notation for [3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol?
The canonical SMILES for [3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol is OCc1cccc(-c2cccc3c2N2CCNCCC2C3)c1.
What is the InChIKey of [3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol?
The InChIKey is WYKOTVPFNDYPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c22-13-14-3-1-4-15(11-14)18-6-2-5-16-12-17-7-8-20-9-10-21(17)19(16)18/h1-6,11,17,20,22H,7-10,12-13H2.
What are the key properties of [3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol?
[3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol has a molecular weight of 294.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indol-7-yl)phenyl]methanol is sourced from PubChem (CID 22720454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).