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

C17H15Cl2N3O2 — CID 170427511

IUPAC3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid
SMILESO=C(O)C1CCCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C17H15Cl2N3O2/c18-12-4-3-11-14(10-7-20-21-8-10)13-6-9(17(23)24)2-1-5-22(13)16(11)15(12)19/h3-4,7-9H,1-2,5-6H2,(H,20,21)(H,23,24)
InChIKeyNYTFYVRPLHVVSN-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.38
Rot. Bonds2

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

3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid (PubChem CID 170427511) has the molecular formula C17H15Cl2N3O2 and a molecular weight of 364.23 g/mol. Its IUPAC name is 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid.

Molecular Properties

Compound Name3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid
PubChem CID170427511
Molecular FormulaC17H15Cl2N3O2
Molecular Weight364.23 g/mol
Exact Mass363.05
IUPAC Name3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid
SMILESO=C(O)C1CCCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C17H15Cl2N3O2/c18-12-4-3-11-14(10-7-20-21-8-10)13-6-9(17(23)24)2-1-5-22(13)16(11)15(12)19/h3-4,7-9H,1-2,5-6H2,(H,20,21)(H,23,24)
InChIKeyNYTFYVRPLHVVSN-UHFFFAOYSA-N
XLogP4.38
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid
CID 171774927
US20230391786, Example 73
CID 170426848
US20230391786, Example 242
CID 170426961
US20230391786, Example 35
CID 170427284
US20230391786, Example 15
CID 170427390
US20230391786, Example 54
CID 170427423
US20230391786, Example 78
CID 170427437
US20230391786, Example 77
CID 170427438
US20230391786, Example 101
CID 170427516
US20230391786, Example 17
CID 170427865
US20230391786, Example 13
CID 170795219
US20230391786, Example 14
CID 170795220

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]indole-9-carboxylic acid?
The IUPAC name of 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid (CID 170427511) is 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid.
What is the SMILES notation for 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid?
The canonical SMILES for 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid is O=C(O)C1CCCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid?
The InChIKey is NYTFYVRPLHVVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2/c18-12-4-3-11-14(10-7-20-21-8-10)13-6-9(17(23)24)2-1-5-22(13)16(11)15(12)19/h3-4,7-9H,1-2,5-6H2,(H,20,21)(H,23,24).
What are the key properties of 3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid?
3,4-dichloro-11-(1H-pyrazol-4-yl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indole-9-carboxylic acid has a molecular weight of 364.23 g/mol, XLogP of 4.38, 2 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]indole-9-carboxylic acid is sourced from PubChem (CID 170427511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).