6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C19H16N4O — CID 66675409

IUPAC6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESNc1cccc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)c1
InChIInChI=1S/C19H16N4O/c20-12-3-1-4-14(9-12)22-15-6-7-16-17(10-13-5-2-8-21-13)19(24)23-18(16)11-15/h1-11,21-22H,20H2,(H,23,24)
InChIKeyONEJSVZJYWOQBN-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.83
Rot. Bonds3

About 6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 66675409) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
PubChem CID66675409
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESNc1cccc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)c1
InChIInChI=1S/C19H16N4O/c20-12-3-1-4-14(9-12)22-15-6-7-16-17(10-13-5-2-8-21-13)19(24)23-18(16)11-15/h1-11,21-22H,20H2,(H,23,24)
InChIKeyONEJSVZJYWOQBN-UHFFFAOYSA-N
XLogP3.83
TPSA82.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of 6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 66675409) is 6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for 6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for 6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is Nc1cccc(Nc2ccc3c(c2)NC(=O)C3=Cc2ccc[nH]2)c1.
What is the InChIKey of 6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is ONEJSVZJYWOQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c20-12-3-1-4-14(9-12)22-15-6-7-16-17(10-13-5-2-8-21-13)19(24)23-18(16)11-15/h1-11,21-22H,20H2,(H,23,24).
What are the key properties of 6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 316.36 g/mol, XLogP of 3.83, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminoanilino)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 66675409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).