1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride

C14H12ClNO2 — CID 118865265

IUPAC1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CNC2C=C3C=CC=CC=C3C=C12
InChIInChI=1S/C14H11NO2.ClH/c16-14(17)12-8-15-13-7-10-5-3-1-2-4-9(10)6-11(12)13;/h1-8,13,15H,(H,16,17);1H
InChIKeyKBWCALGPPBSICC-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.27
Rot. Bonds1

About 1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride

1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride (PubChem CID 118865265) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride
PubChem CID118865265
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CNC2C=C3C=CC=CC=C3C=C12
InChIInChI=1S/C14H11NO2.ClH/c16-14(17)12-8-15-13-7-10-5-3-1-2-4-9(10)6-11(12)13;/h1-8,13,15H,(H,16,17);1H
InChIKeyKBWCALGPPBSICC-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride?
The IUPAC name of 1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride (CID 118865265) is 1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CNC2C=C3C=CC=CC=C3C=C12.
What is the InChIKey of 1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride?
The InChIKey is KBWCALGPPBSICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2.ClH/c16-14(17)12-8-15-13-7-10-5-3-1-2-4-9(10)6-11(12)13;/h1-8,13,15H,(H,16,17);1H.
What are the key properties of 1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride?
1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride has a molecular weight of 261.71 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10a-dihydrocyclohepta[f]indole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 118865265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).