6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid

C18H15N5O3 — CID 162666670

IUPAC6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2cccc3[nH]ncc23)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C18H15N5O3/c1-9(24)20-10-5-15(11-7-17(18(25)26)22-16(11)6-10)21-13-3-2-4-14-12(13)8-19-23-14/h2-8,21-22H,1H3,(H,19,23)(H,20,24)(H,25,26)
InChIKeyMSZSYGYKXMTWQA-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.44
Rot. Bonds4

About 6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid

6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid (PubChem CID 162666670) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid
PubChem CID162666670
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid
SMILESCC(=O)Nc1cc(Nc2cccc3[nH]ncc23)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C18H15N5O3/c1-9(24)20-10-5-15(11-7-17(18(25)26)22-16(11)6-10)21-13-3-2-4-14-12(13)8-19-23-14/h2-8,21-22H,1H3,(H,19,23)(H,20,24)(H,25,26)
InChIKeyMSZSYGYKXMTWQA-UHFFFAOYSA-N
XLogP3.44
TPSA122.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid?
The IUPAC name of 6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid (CID 162666670) is 6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid is CC(=O)Nc1cc(Nc2cccc3[nH]ncc23)c2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid?
The InChIKey is MSZSYGYKXMTWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-9(24)20-10-5-15(11-7-17(18(25)26)22-16(11)6-10)21-13-3-2-4-14-12(13)8-19-23-14/h2-8,21-22H,1H3,(H,19,23)(H,20,24)(H,25,26).
What are the key properties of 6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid?
6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid has a molecular weight of 349.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-4-(1H-indazol-4-ylamino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 162666670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).