(3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C14H13N3O — CID 23647621

IUPAC(3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESNCc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIInChI=1S/C14H13N3O/c15-8-9-3-4-13-11(6-9)12(14(18)17-13)7-10-2-1-5-16-10/h1-7,16H,8,15H2,(H,17,18)/b12-7-
InChIKeyNEWALEFALHIMCX-GHXNOFRVSA-N
MW239.28 g/mol
LogP1.97
Rot. Bonds2

About (3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

(3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 23647621) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is (3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
PubChem CID23647621
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name(3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESNCc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIInChI=1S/C14H13N3O/c15-8-9-3-4-13-11(6-9)12(14(18)17-13)7-10-2-1-5-16-10/h1-7,16H,8,15H2,(H,17,18)/b12-7-
InChIKeyNEWALEFALHIMCX-GHXNOFRVSA-N
XLogP1.97
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 23647621) is (3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is NCc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2.
What is the InChIKey of (3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is NEWALEFALHIMCX-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H13N3O/c15-8-9-3-4-13-11(6-9)12(14(18)17-13)7-10-2-1-5-16-10/h1-7,16H,8,15H2,(H,17,18)/b12-7-.
What are the key properties of (3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
(3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 239.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(aminomethyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 23647621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).