3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide

C19H14ClN3O4S — CID 112810219

IUPAC3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccc([N+](=O)[O-])cc21)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H14ClN3O4S/c20-17-13-3-1-2-4-15(13)28-18(17)19(25)21-10-16(24)22-8-7-11-5-6-12(23(26)27)9-14(11)22/h1-6,9H,7-8,10H2,(H,21,25)
InChIKeyIMDDICYONBWXMG-UHFFFAOYSA-N
MW415.86 g/mol
LogP3.78
Rot. Bonds4

About 3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 112810219) has the molecular formula C19H14ClN3O4S and a molecular weight of 415.86 g/mol. Its IUPAC name is 3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID112810219
Molecular FormulaC19H14ClN3O4S
Molecular Weight415.86 g/mol
Exact Mass415.04
IUPAC Name3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC(=O)N1CCc2ccc([N+](=O)[O-])cc21)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H14ClN3O4S/c20-17-13-3-1-2-4-15(13)28-18(17)19(25)21-10-16(24)22-8-7-11-5-6-12(23(26)27)9-14(11)22/h1-6,9H,7-8,10H2,(H,21,25)
InChIKeyIMDDICYONBWXMG-UHFFFAOYSA-N
XLogP3.78
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 53.78
H-Bond Donors ≤ 51
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

2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
(3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone
CID 1116784
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 41308917
(3-chloro-1-benzothiophen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2892825
2-(1H-indol-3-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 47016880
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
2-(2-fluorophenyl)sulfanyl-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37162610
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
1-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529339
1-(6-nitro-2,3-dihydroindol-1-yl)-3-phenoxypropan-1-one
CID 37163328
3-chloro-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9204862

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 112810219) is 3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide is O=C(NCC(=O)N1CCc2ccc([N+](=O)[O-])cc21)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IMDDICYONBWXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4S/c20-17-13-3-1-2-4-15(13)28-18(17)19(25)21-10-16(24)22-8-7-11-5-6-12(23(26)27)9-14(11)22/h1-6,9H,7-8,10H2,(H,21,25).
What are the key properties of 3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 415.86 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 112810219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).