3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid

C13H15N3O3 — CID 905881

IUPAC3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid
SMILESCC(C)NC(=O)Nc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C13H15N3O3/c1-7(2)14-13(19)16-10-8-5-3-4-6-9(8)15-11(10)12(17)18/h3-7,15H,1-2H3,(H,17,18)(H2,14,16,19)
InChIKeyNWMKFCQFPPAGCY-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.40
Rot. Bonds3

About 3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid

3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid (PubChem CID 905881) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid
PubChem CID905881
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid
SMILESCC(C)NC(=O)Nc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C13H15N3O3/c1-7(2)14-13(19)16-10-8-5-3-4-6-9(8)15-11(10)12(17)18/h3-7,15H,1-2H3,(H,17,18)(H2,14,16,19)
InChIKeyNWMKFCQFPPAGCY-UHFFFAOYSA-N
XLogP2.40
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid (CID 905881) is 3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid is CC(C)NC(=O)Nc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid?
The InChIKey is NWMKFCQFPPAGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7(2)14-13(19)16-10-8-5-3-4-6-9(8)15-11(10)12(17)18/h3-7,15H,1-2H3,(H,17,18)(H2,14,16,19).
What are the key properties of 3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid?
3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 905881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).