1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol

C21H24N2O2 — CID 22720318

IUPAC1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol
SMILESCOc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(C)O)c1
InChIInChI=1S/C21H24N2O2/c1-14(24)20-13-18(25-2)4-5-19(20)15-3-6-21-16(11-15)12-17-7-8-22-9-10-23(17)21/h3-6,11-14,22,24H,7-10H2,1-2H3
InChIKeyRQDNKXOGKBCMNC-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.52
Rot. Bonds3

About 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol

1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol (PubChem CID 22720318) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol.

Molecular Properties

Compound Name1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol
PubChem CID22720318
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol
SMILESCOc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(C)O)c1
InChIInChI=1S/C21H24N2O2/c1-14(24)20-13-18(25-2)4-5-19(20)15-3-6-21-16(11-15)12-17-7-8-22-9-10-23(17)21/h3-6,11-14,22,24H,7-10H2,1-2H3
InChIKeyRQDNKXOGKBCMNC-UHFFFAOYSA-N
XLogP3.52
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.52
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-9-yl)phenyl]ethanol?
The IUPAC name of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol (CID 22720318) is 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol.
What is the SMILES notation for 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol?
The canonical SMILES for 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol is COc1ccc(-c2ccc3c(c2)cc2n3CCNCC2)c(C(C)O)c1.
What is the InChIKey of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol?
The InChIKey is RQDNKXOGKBCMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14(24)20-13-18(25-2)4-5-19(20)15-3-6-21-16(11-15)12-17-7-8-22-9-10-23(17)21/h3-6,11-14,22,24H,7-10H2,1-2H3.
What are the key properties of 1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol?
1-[5-methoxy-2-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-9-yl)phenyl]ethanol has a molecular weight of 336.44 g/mol, XLogP of 3.52, 3 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-9-yl)phenyl]ethanol is sourced from PubChem (CID 22720318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).