6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid

C20H18FN3O3 — CID 162667672

IUPAC6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2ccc(F)c(C3CC3)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C20H18FN3O3/c1-10(25)22-13-7-17(15-9-19(20(26)27)24-18(15)8-13)23-12-4-5-16(21)14(6-12)11-2-3-11/h4-9,11,23-24H,2-3H2,1H3,(H,22,25)(H,26,27)
InChIKeyISKGDINYSCSGQV-UHFFFAOYSA-N
MW367.38 g/mol
LogP4.58
Rot. Bonds5

About 6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid

6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid (PubChem CID 162667672) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid
PubChem CID162667672
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2ccc(F)c(C3CC3)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C20H18FN3O3/c1-10(25)22-13-7-17(15-9-19(20(26)27)24-18(15)8-13)23-12-4-5-16(21)14(6-12)11-2-3-11/h4-9,11,23-24H,2-3H2,1H3,(H,22,25)(H,26,27)
InChIKeyISKGDINYSCSGQV-UHFFFAOYSA-N
XLogP4.58
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid?
The IUPAC name of 6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid (CID 162667672) is 6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid is CC(=O)Nc1cc(Nc2ccc(F)c(C3CC3)c2)c2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid?
The InChIKey is ISKGDINYSCSGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-10(25)22-13-7-17(15-9-19(20(26)27)24-18(15)8-13)23-12-4-5-16(21)14(6-12)11-2-3-11/h4-9,11,23-24H,2-3H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid?
6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-4-(3-cyclopropyl-4-fluoroanilino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 162667672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).