9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol

C18H16Cl2N2O — CID 21490323

IUPAC9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol
SMILESOC1(c2ccccc2Cl)C2=NCCCCN2c2ccc(Cl)cc21
InChIInChI=1S/C18H16Cl2N2O/c19-12-7-8-16-14(11-12)18(23,13-5-1-2-6-15(13)20)17-21-9-3-4-10-22(16)17/h1-2,5-8,11,23H,3-4,9-10H2
InChIKeyGRESUAJHJHBIDM-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.24
Rot. Bonds1

About 9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol

9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol (PubChem CID 21490323) has the molecular formula C18H16Cl2N2O and a molecular weight of 347.25 g/mol. Its IUPAC name is 9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol.

Molecular Properties

Compound Name9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol
PubChem CID21490323
Molecular FormulaC18H16Cl2N2O
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol
SMILESOC1(c2ccccc2Cl)C2=NCCCCN2c2ccc(Cl)cc21
InChIInChI=1S/C18H16Cl2N2O/c19-12-7-8-16-14(11-12)18(23,13-5-1-2-6-15(13)20)17-21-9-3-4-10-22(16)17/h1-2,5-8,11,23H,3-4,9-10H2
InChIKeyGRESUAJHJHBIDM-UHFFFAOYSA-N
XLogP4.24
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol?
The IUPAC name of 9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol (CID 21490323) is 9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol.
What is the SMILES notation for 9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol?
The canonical SMILES for 9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol is OC1(c2ccccc2Cl)C2=NCCCCN2c2ccc(Cl)cc21.
What is the InChIKey of 9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol?
The InChIKey is GRESUAJHJHBIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O/c19-12-7-8-16-14(11-12)18(23,13-5-1-2-6-15(13)20)17-21-9-3-4-10-22(16)17/h1-2,5-8,11,23H,3-4,9-10H2.
What are the key properties of 9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol?
9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol has a molecular weight of 347.25 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-(2-chlorophenyl)-2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indol-11-ol is sourced from PubChem (CID 21490323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).