ethane;1H-indole-6-carboxylic acid

C13H19NO2 — CID 142472960

IUPACethane;1H-indole-6-carboxylic acid
SMILESCC.CC.O=C(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C9H7NO2.2C2H6/c11-9(12)7-2-1-6-3-4-10-8(6)5-7;2*1-2/h1-5,10H,(H,11,12);2*1-2H3
InChIKeyGPXLJPVMEWUISL-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.92
Rot. Bonds1

About ethane;1H-indole-6-carboxylic acid

ethane;1H-indole-6-carboxylic acid (PubChem CID 142472960) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is ethane;1H-indole-6-carboxylic acid.

Molecular Properties

Compound Nameethane;1H-indole-6-carboxylic acid
PubChem CID142472960
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nameethane;1H-indole-6-carboxylic acid
SMILESCC.CC.O=C(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C9H7NO2.2C2H6/c11-9(12)7-2-1-6-3-4-10-8(6)5-7;2*1-2/h1-5,10H,(H,11,12);2*1-2H3
InChIKeyGPXLJPVMEWUISL-UHFFFAOYSA-N
XLogP3.92
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1H-indol-6-ol;naphthalene-2-carboxylic acid
CID 159876966
N-tert-butyl-1H-indole-6-carboxamide
CID 47299645
3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
CID 84761714
N-chloro-N-methyl-1H-indole-6-carboxamide
CID 156761567
chloro 1H-indole-6-carboxylate
CID 175606503
N-(2,2,3,3-tetramethylcyclopropyl)-1H-indole-6-carboxamide
CID 79357254
N-[1-(trifluoromethyl)cyclopropyl]-1H-indole-6-carboxamide
CID 103750188
N-butan-2-yl-1H-indole-6-carboxamide
CID 47190406
methanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 174921301
N-(3-methylbut-2-enyl)-1H-indole-6-carboxamide
CID 103528166
1-oxo-2H-isoquinoline-6-carboxylic acid
CID 58252554
N-(azetidin-3-yl)-1H-indole-6-carboxamide
CID 66186513

Frequently Asked Questions

What is the IUPAC name of ethane;1H-indole-6-carboxylic acid?
The IUPAC name of ethane;1H-indole-6-carboxylic acid (CID 142472960) is ethane;1H-indole-6-carboxylic acid.
What is the SMILES notation for ethane;1H-indole-6-carboxylic acid?
The canonical SMILES for ethane;1H-indole-6-carboxylic acid is CC.CC.O=C(O)c1ccc2cc[nH]c2c1.
What is the InChIKey of ethane;1H-indole-6-carboxylic acid?
The InChIKey is GPXLJPVMEWUISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.2C2H6/c11-9(12)7-2-1-6-3-4-10-8(6)5-7;2*1-2/h1-5,10H,(H,11,12);2*1-2H3.
What are the key properties of ethane;1H-indole-6-carboxylic acid?
ethane;1H-indole-6-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1H-indole-6-carboxylic acid is sourced from PubChem (CID 142472960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).