6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one

C13H10ClN3O3S — CID 60811422

IUPAC6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(NCc3csc([N+](=O)[O-])c3)c(Cl)cc2N1
InChIInChI=1S/C13H10ClN3O3S/c14-9-4-10-8(3-12(18)16-10)2-11(9)15-5-7-1-13(17(19)20)21-6-7/h1-2,4,6,15H,3,5H2,(H,16,18)
InChIKeyKVVZRXADVLPYSY-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.42
Rot. Bonds4

About 6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one

6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one (PubChem CID 60811422) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one
PubChem CID60811422
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(NCc3csc([N+](=O)[O-])c3)c(Cl)cc2N1
InChIInChI=1S/C13H10ClN3O3S/c14-9-4-10-8(3-12(18)16-10)2-11(9)15-5-7-1-13(17(19)20)21-6-7/h1-2,4,6,15H,3,5H2,(H,16,18)
InChIKeyKVVZRXADVLPYSY-UHFFFAOYSA-N
XLogP3.42
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-[(4-chlorophenyl)methylamino]-1,3-dihydroindol-2-one
CID 43691683
5-[(4-bromophenyl)methylamino]-6-chloro-1,3-dihydroindol-2-one
CID 43691682
6-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]-1,3-dihydroindol-2-one
CID 114452412
6-chloro-5-(propylamino)-1,3-dihydroindol-2-one
CID 43691797
6-chloro-5-(pyrimidin-4-ylmethylamino)-1,3-dihydroindol-2-one
CID 62758930
5-chloro-6-nitro-1,3-dihydroindol-2-one
CID 141362608
5-[(5-bromo-2-fluorophenyl)methylamino]-6-chloro-1,3-dihydroindol-2-one
CID 43691679
5-[(3-bromo-2-hydroxyphenyl)methylamino]-6-chloro-1,3-dihydroindol-2-one
CID 61390866
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
1-amino-N-(6-chloro-2-oxo-1,3-dihydroindol-5-yl)cyclopropane-1-carboxamide
CID 65464008
3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 103773239
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one (CID 60811422) is 6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one is O=C1Cc2cc(NCc3csc([N+](=O)[O-])c3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one?
The InChIKey is KVVZRXADVLPYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c14-9-4-10-8(3-12(18)16-10)2-11(9)15-5-7-1-13(17(19)20)21-6-7/h1-2,4,6,15H,3,5H2,(H,16,18).
What are the key properties of 6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one?
6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one has a molecular weight of 323.76 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[(5-nitrothiophen-3-yl)methylamino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 60811422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).