1H-indole-4-carboxylate

C9H6NO2- — CID 6951562

IUPAC1H-indole-4-carboxylate
SMILESO=C([O-])c1cccc2[nH]ccc12
InChIInChI=1S/C9H7NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,(H,11,12)/p-1
InChIKeyROGHUJUFCRFUSO-UHFFFAOYSA-M
MW160.15 g/mol
LogP0.53
Rot. Bonds1

About 1H-indole-4-carboxylate

1H-indole-4-carboxylate (PubChem CID 6951562) has the molecular formula C9H6NO2- and a molecular weight of 160.15 g/mol. Its IUPAC name is 1H-indole-4-carboxylate.

Molecular Properties

Compound Name1H-indole-4-carboxylate
PubChem CID6951562
Molecular FormulaC9H6NO2-
Molecular Weight160.15 g/mol
Exact Mass160.04
IUPAC Name1H-indole-4-carboxylate
SMILESO=C([O-])c1cccc2[nH]ccc12
InChIInChI=1S/C9H7NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,(H,11,12)/p-1
InChIKeyROGHUJUFCRFUSO-UHFFFAOYSA-M
XLogP0.53
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-indole-4-carbonyl bromide
CID 175285982
1-(1H-indol-4-yl)prop-2-en-1-one
CID 13333007
1H-indole-4-carbohydrazide
CID 43316644
tert-butyl 1H-indole-4-carboxylate
CID 11206721
sodium 1H-indole-3-carboxylate
CID 23698293
azepan-1-yl(1H-indol-4-yl)methanone
CID 43582350
1H-indol-4-ol
CID 102220556
N-(2,6-dichlorophenyl)-1H-indole-4-carboxamide
CID 65499059
N,N-bis(cyanomethyl)-1H-indole-4-carboxamide
CID 43582545
(3-aminoazetidin-1-yl)-(1H-indol-4-yl)methanone
CID 65245171
(4-methoxyphenyl) 1H-indole-4-carboxylate
CID 150869217
N-cyclopentyl-1H-indole-4-carboxamide
CID 43582325

Frequently Asked Questions

What is the IUPAC name of 1H-indole-4-carboxylate?
The IUPAC name of 1H-indole-4-carboxylate (CID 6951562) is 1H-indole-4-carboxylate.
What is the SMILES notation for 1H-indole-4-carboxylate?
The canonical SMILES for 1H-indole-4-carboxylate is O=C([O-])c1cccc2[nH]ccc12.
What is the InChIKey of 1H-indole-4-carboxylate?
The InChIKey is ROGHUJUFCRFUSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7NO2/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,10H,(H,11,12)/p-1.
What are the key properties of 1H-indole-4-carboxylate?
1H-indole-4-carboxylate has a molecular weight of 160.15 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-4-carboxylate is sourced from PubChem (CID 6951562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).