3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol

C16H15Cl2N3O — CID 170427437

IUPAC3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol
SMILESOC1CCCc2c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C16H15Cl2N3O/c17-12-5-4-11-14(9-6-19-20-7-9)13-3-1-2-10(22)8-21(13)16(11)15(12)18/h4-7,10,22H,1-3,8H2,(H,19,20)
InChIKeyYWHIHNSJZMJCSE-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.04
Rot. Bonds1

About 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol

3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol (PubChem CID 170427437) has the molecular formula C16H15Cl2N3O and a molecular weight of 336.22 g/mol. Its IUPAC name is 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol.

Molecular Properties

Compound Name3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol
PubChem CID170427437
Molecular FormulaC16H15Cl2N3O
Molecular Weight336.22 g/mol
Exact Mass335.06
IUPAC Name3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol
SMILESOC1CCCc2c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C16H15Cl2N3O/c17-12-5-4-11-14(9-6-19-20-7-9)13-3-1-2-10(22)8-21(13)16(11)15(12)18/h4-7,10,22H,1-3,8H2,(H,19,20)
InChIKeyYWHIHNSJZMJCSE-UHFFFAOYSA-N
XLogP4.04
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol with MolForge

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Related Compounds

US20230391786, Example 18
CID 170426673
US20230391786, Example 278
CID 170426754
US20230391786, Example 73
CID 170426848
6,7-Dichloro-1,2-dimethyl-3-(1H-pyrazol-4-yl)indole
CID 170426855
US20230391786, Example 242
CID 170426961
US20230391786, Example 53
CID 170427189
US20230391786, Example 7
CID 170427190
US20230391786, Example 15
CID 170427390
US20230391786, Example 77
CID 170427438
US20230391786, Example 24
CID 170427511
US20230391786, Example 101
CID 170427516
US20230391786, Example 76
CID 170427541

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol?
The IUPAC name of 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol (CID 170427437) is 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol.
What is the SMILES notation for 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol?
The canonical SMILES for 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol is OC1CCCc2c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2C1.
What is the InChIKey of 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol?
The InChIKey is YWHIHNSJZMJCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O/c17-12-5-4-11-14(9-6-19-20-7-9)13-3-1-2-10(22)8-21(13)16(11)15(12)18/h4-7,10,22H,1-3,8H2,(H,19,20).
What are the key properties of 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol?
3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol has a molecular weight of 336.22 g/mol, XLogP of 4.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-7-ol is sourced from PubChem (CID 170427437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).