7-hexylcyclohepta[b]indole-4-carboxylic acid

C20H21NO2 — CID 178121531

IUPAC7-hexylcyclohepta[b]indole-4-carboxylic acid
SMILESCCCCCCc1cccc2c3cccc(C(=O)O)c3nc-2c1
InChIInChI=1S/C20H21NO2/c1-2-3-4-5-8-14-9-6-10-15-16-11-7-12-17(20(22)23)19(16)21-18(15)13-14/h6-7,9-13H,2-5,8H2,1H3,(H,22,23)
InChIKeyDFQJCSRCHBWXRT-UHFFFAOYSA-N
MW307.39 g/mol
LogP5.16
Rot. Bonds6

About 7-hexylcyclohepta[b]indole-4-carboxylic acid

7-hexylcyclohepta[b]indole-4-carboxylic acid (PubChem CID 178121531) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 7-hexylcyclohepta[b]indole-4-carboxylic acid.

Molecular Properties

Compound Name7-hexylcyclohepta[b]indole-4-carboxylic acid
PubChem CID178121531
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name7-hexylcyclohepta[b]indole-4-carboxylic acid
SMILESCCCCCCc1cccc2c3cccc(C(=O)O)c3nc-2c1
InChIInChI=1S/C20H21NO2/c1-2-3-4-5-8-14-9-6-10-15-16-11-7-12-17(20(22)23)19(16)21-18(15)13-14/h6-7,9-13H,2-5,8H2,1H3,(H,22,23)
InChIKeyDFQJCSRCHBWXRT-UHFFFAOYSA-N
XLogP5.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.39
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hexylcyclohepta[b]indole-4-carboxylic acid?
The IUPAC name of 7-hexylcyclohepta[b]indole-4-carboxylic acid (CID 178121531) is 7-hexylcyclohepta[b]indole-4-carboxylic acid.
What is the SMILES notation for 7-hexylcyclohepta[b]indole-4-carboxylic acid?
The canonical SMILES for 7-hexylcyclohepta[b]indole-4-carboxylic acid is CCCCCCc1cccc2c3cccc(C(=O)O)c3nc-2c1.
What is the InChIKey of 7-hexylcyclohepta[b]indole-4-carboxylic acid?
The InChIKey is DFQJCSRCHBWXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-3-4-5-8-14-9-6-10-15-16-11-7-12-17(20(22)23)19(16)21-18(15)13-14/h6-7,9-13H,2-5,8H2,1H3,(H,22,23).
What are the key properties of 7-hexylcyclohepta[b]indole-4-carboxylic acid?
7-hexylcyclohepta[b]indole-4-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexylcyclohepta[b]indole-4-carboxylic acid is sourced from PubChem (CID 178121531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).