ethane;1H-indole-2-carboxylic acid

C15H25NO2 — CID 91052830

IUPACethane;1H-indole-2-carboxylic acid
SMILESCC.CC.CC.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C9H7NO2.3C2H6/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;3*1-2/h1-5,10H,(H,11,12);3*1-2H3
InChIKeyOFSIGLZVOKVZMO-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.94
Rot. Bonds1

About ethane;1H-indole-2-carboxylic acid

ethane;1H-indole-2-carboxylic acid (PubChem CID 91052830) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethane;1H-indole-2-carboxylic acid.

Molecular Properties

Compound Nameethane;1H-indole-2-carboxylic acid
PubChem CID91052830
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethane;1H-indole-2-carboxylic acid
SMILESCC.CC.CC.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/C9H7NO2.3C2H6/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;3*1-2/h1-5,10H,(H,11,12);3*1-2H3
InChIKeyOFSIGLZVOKVZMO-UHFFFAOYSA-N
XLogP4.94
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid
CID 22129260
2,5-bis(1H-indole-2-carbonyl)terephthalic acid
CID 70529357
1H-indole-2-carbothioic S-acid
CID 4713092
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
(E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid
CID 12618365
2-[2-(1H-indol-2-yl)-1,2-diphenylethenyl]-1H-indole
CID 141243954
bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine
CID 159149105
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-1H-indole
CID 155367147
chloro 1H-indole-2-carboxylate
CID 68813525
1-[4-(1H-indole-2-carbonyl)phenyl]ethanone
CID 139733709
2-methyl-1H-indole;oxalic acid
CID 161360574

Frequently Asked Questions

What is the IUPAC name of ethane;1H-indole-2-carboxylic acid?
The IUPAC name of ethane;1H-indole-2-carboxylic acid (CID 91052830) is ethane;1H-indole-2-carboxylic acid.
What is the SMILES notation for ethane;1H-indole-2-carboxylic acid?
The canonical SMILES for ethane;1H-indole-2-carboxylic acid is CC.CC.CC.O=C(O)c1cc2ccccc2[nH]1.
What is the InChIKey of ethane;1H-indole-2-carboxylic acid?
The InChIKey is OFSIGLZVOKVZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.3C2H6/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;3*1-2/h1-5,10H,(H,11,12);3*1-2H3.
What are the key properties of ethane;1H-indole-2-carboxylic acid?
ethane;1H-indole-2-carboxylic acid has a molecular weight of 251.37 g/mol, XLogP of 4.94, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1H-indole-2-carboxylic acid is sourced from PubChem (CID 91052830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).