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

C22H26N2O2 — CID 22720284

IUPAC1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol
SMILESCCC(O)c1cc(OC)ccc1-c1ccc2cc3n(c2c1)CCNCC3
InChIInChI=1S/C22H26N2O2/c1-3-22(25)20-14-18(26-2)6-7-19(20)15-4-5-16-12-17-8-9-23-10-11-24(17)21(16)13-15/h4-7,12-14,22-23,25H,3,8-11H2,1-2H3
InChIKeyBRMHFWZBZITLIY-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.91
Rot. Bonds4

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

1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol (PubChem CID 22720284) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol.

Molecular Properties

Compound Name1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol
PubChem CID22720284
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol
SMILESCCC(O)c1cc(OC)ccc1-c1ccc2cc3n(c2c1)CCNCC3
InChIInChI=1S/C22H26N2O2/c1-3-22(25)20-14-18(26-2)6-7-19(20)15-4-5-16-12-17-8-9-23-10-11-24(17)21(16)13-15/h4-7,12-14,22-23,25H,3,8-11H2,1-2H3
InChIKeyBRMHFWZBZITLIY-UHFFFAOYSA-N
XLogP3.91
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol?
The IUPAC name of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol (CID 22720284) is 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol.
What is the SMILES notation for 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol?
The canonical SMILES for 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol is CCC(O)c1cc(OC)ccc1-c1ccc2cc3n(c2c1)CCNCC3.
What is the InChIKey of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol?
The InChIKey is BRMHFWZBZITLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-22(25)20-14-18(26-2)6-7-19(20)15-4-5-16-12-17-8-9-23-10-11-24(17)21(16)13-15/h4-7,12-14,22-23,25H,3,8-11H2,1-2H3.
What are the key properties of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol?
1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol has a molecular weight of 350.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-8-yl)phenyl]propan-1-ol is sourced from PubChem (CID 22720284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).