(E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol

C22H24N2O2 — CID 22720309

IUPAC(E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol
SMILESCOc1ccc(-c2ccc3cc4n(c3c2)CCNCC4)c(/C=C/CO)c1
InChIInChI=1S/C22H24N2O2/c1-26-20-6-7-21(16(14-20)3-2-12-25)17-4-5-18-13-19-8-9-23-10-11-24(19)22(18)15-17/h2-7,13-15,23,25H,8-12H2,1H3/b3-2+
InChIKeyFXIJZOGWIISRBM-NSCUHMNNSA-N
MW348.45 g/mol
LogP3.47
Rot. Bonds4

About (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol

(E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol (PubChem CID 22720309) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol
PubChem CID22720309
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol
SMILESCOc1ccc(-c2ccc3cc4n(c3c2)CCNCC4)c(/C=C/CO)c1
InChIInChI=1S/C22H24N2O2/c1-26-20-6-7-21(16(14-20)3-2-12-25)17-4-5-18-13-19-8-9-23-10-11-24(19)22(18)15-17/h2-7,13-15,23,25H,8-12H2,1H3/b3-2+
InChIKeyFXIJZOGWIISRBM-NSCUHMNNSA-N
XLogP3.47
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol (CID 22720309) is (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol is COc1ccc(-c2ccc3cc4n(c3c2)CCNCC4)c(/C=C/CO)c1.
What is the InChIKey of (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol?
The InChIKey is FXIJZOGWIISRBM-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-26-20-6-7-21(16(14-20)3-2-12-25)17-4-5-18-13-19-8-9-23-10-11-24(19)22(18)15-17/h2-7,13-15,23,25H,8-12H2,1H3/b3-2+.
What are the key properties of (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol?
(E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol has a molecular weight of 348.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]prop-2-en-1-ol is sourced from PubChem (CID 22720309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).