4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid

C13H11NO2 — CID 69379153

IUPAC4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid
SMILESO=C(O)c1c[nH]c2c1-c1ccccc1CC2
InChIInChI=1S/C13H11NO2/c15-13(16)10-7-14-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-4,7,14H,5-6H2,(H,15,16)
InChIKeyDEQPZSNYDZORDA-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.48
Rot. Bonds1

About 4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid

4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid (PubChem CID 69379153) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid
PubChem CID69379153
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid
SMILESO=C(O)c1c[nH]c2c1-c1ccccc1CC2
InChIInChI=1S/C13H11NO2/c15-13(16)10-7-14-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-4,7,14H,5-6H2,(H,15,16)
InChIKeyDEQPZSNYDZORDA-UHFFFAOYSA-N
XLogP2.48
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid?
The IUPAC name of 4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid (CID 69379153) is 4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid.
What is the SMILES notation for 4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid?
The canonical SMILES for 4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid is O=C(O)c1c[nH]c2c1-c1ccccc1CC2.
What is the InChIKey of 4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid?
The InChIKey is DEQPZSNYDZORDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c15-13(16)10-7-14-11-6-5-8-3-1-2-4-9(8)12(10)11/h1-4,7,14H,5-6H2,(H,15,16).
What are the key properties of 4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid?
4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid has a molecular weight of 213.24 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-benzo[e]indole-1-carboxylic acid is sourced from PubChem (CID 69379153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).