1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one

C16H17N3O — CID 117041280

IUPAC1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one
SMILESCNCc1ccc2c(c1)CC(=O)N2c1ccc(N)cc1
InChIInChI=1S/C16H17N3O/c1-18-10-11-2-7-15-12(8-11)9-16(20)19(15)14-5-3-13(17)4-6-14/h2-8,18H,9-10,17H2,1H3
InChIKeyOEPOJBPTVNGYQU-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.21
Rot. Bonds3

About 1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one

1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one (PubChem CID 117041280) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one
PubChem CID117041280
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one
SMILESCNCc1ccc2c(c1)CC(=O)N2c1ccc(N)cc1
InChIInChI=1S/C16H17N3O/c1-18-10-11-2-7-15-12(8-11)9-16(20)19(15)14-5-3-13(17)4-6-14/h2-8,18H,9-10,17H2,1H3
InChIKeyOEPOJBPTVNGYQU-UHFFFAOYSA-N
XLogP2.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[4-(methylamino)phenyl]-3H-indol-2-one
CID 117041354
1,5-bis(methylaminomethyl)-3H-indol-2-one
CID 115226998
1-(bromomethyl)-5-(methylaminomethyl)-3H-indol-2-one
CID 115262042
1-[2-(methylamino)ethyl]-5-(methylaminomethyl)-3H-indol-2-one
CID 115195920
5-(methylaminomethyl)-1-(2-oxopropyl)-3H-indol-2-one
CID 115234861
1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one
CID 115202033
1-methyl-6-(methylaminomethyl)-3H-indol-2-one
CID 82603428
methyl 2-[5-(methylaminomethyl)-2-oxo-3H-indol-1-yl]-2-oxoacetate
CID 115142469
6-amino-1-[4-(aminomethyl)phenyl]-3,4-dihydroquinolin-2-one
CID 117041603
2-[[5-(methylaminomethyl)-2-oxo-3H-indol-1-yl]methyl]butanenitrile
CID 115253922
1-[4-(aminomethyl)phenyl]-3H-indol-2-one
CID 117030089
5-[(2-aminopropylamino)methyl]-1-methyl-3H-indol-2-one
CID 115196517

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one?
The IUPAC name of 1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one (CID 117041280) is 1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one?
The canonical SMILES for 1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one is CNCc1ccc2c(c1)CC(=O)N2c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one?
The InChIKey is OEPOJBPTVNGYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-18-10-11-2-7-15-12(8-11)9-16(20)19(15)14-5-3-13(17)4-6-14/h2-8,18H,9-10,17H2,1H3.
What are the key properties of 1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one?
1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one has a molecular weight of 267.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-5-(methylaminomethyl)-3H-indol-2-one is sourced from PubChem (CID 117041280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).