3-formyl-1H-indole-2-carboxylic acid

C10H7NO3 — CID 4777843

IUPAC3-formyl-1H-indole-2-carboxylic acid
SMILESO=Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C10H7NO3/c12-5-7-6-3-1-2-4-8(6)11-9(7)10(13)14/h1-5,11H,(H,13,14)
InChIKeyPRFDLSPESODVAW-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.68
Rot. Bonds2

About 3-formyl-1H-indole-2-carboxylic acid

3-formyl-1H-indole-2-carboxylic acid (PubChem CID 4777843) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-formyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-formyl-1H-indole-2-carboxylic acid
PubChem CID4777843
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name3-formyl-1H-indole-2-carboxylic acid
SMILESO=Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C10H7NO3/c12-5-7-6-3-1-2-4-8(6)11-9(7)10(13)14/h1-5,11H,(H,13,14)
InChIKeyPRFDLSPESODVAW-UHFFFAOYSA-N
XLogP1.68
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Indole-2-carboxylic acid
CID 72899
5-Fluoroindole-2-carboxylic acid
CID 1820
5-Chloro-1H-indole-2-carboxylic acid
CID 82693
6-Chloro-1H-indole-2-carboxylic acid
CID 85584
5-methyl-1H-indole-2-carboxylic acid
CID 259188
2-(Ethoxycarbonyl)-1H-indole-5-carboxylic acid
CID 18071365
2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 2063433
Harman-3-Carboxylic Acid
CID 5406157
9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-acetyl-
CID 5488588
4-chloro-1H-indole-2-carboxylic acid
CID 90561
6-bromo-1H-indole-2-carboxylic acid
CID 4011696
2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 729801

Frequently Asked Questions

What is the IUPAC name of 3-formyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-formyl-1H-indole-2-carboxylic acid (CID 4777843) is 3-formyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-formyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-formyl-1H-indole-2-carboxylic acid is O=Cc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-formyl-1H-indole-2-carboxylic acid?
The InChIKey is PRFDLSPESODVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c12-5-7-6-3-1-2-4-8(6)11-9(7)10(13)14/h1-5,11H,(H,13,14).
What are the key properties of 3-formyl-1H-indole-2-carboxylic acid?
3-formyl-1H-indole-2-carboxylic acid has a molecular weight of 189.17 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 4777843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).