2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone

C23H22N4O4 — CID 133343699

IUPAC2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCc3ccc(Nc4cc(C)c([N+](=O)[O-])cn4)cc32)c1
InChIInChI=1S/C23H22N4O4/c1-15-10-22(24-14-21(15)27(29)30)25-18-7-6-17-8-9-26(20(17)13-18)23(28)12-16-4-3-5-19(11-16)31-2/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,24,25)
InChIKeyPPRLBGRIDMDPLB-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.18
Rot. Bonds6

About 2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone

2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 133343699) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone
PubChem CID133343699
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCc3ccc(Nc4cc(C)c([N+](=O)[O-])cn4)cc32)c1
InChIInChI=1S/C23H22N4O4/c1-15-10-22(24-14-21(15)27(29)30)25-18-7-6-17-8-9-26(20(17)13-18)23(28)12-16-4-3-5-19(11-16)31-2/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,24,25)
InChIKeyPPRLBGRIDMDPLB-UHFFFAOYSA-N
XLogP4.18
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-hydroxy-N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-nitrobenzamide
CID 146123118
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CID 133328889
N-[1-[2-(3-methoxyphenyl)acetyl]-2,3-dihydroindol-6-yl]-4-(methylamino)butanamide;hydrochloride
CID 119767253
N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine
CID 133385249
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
2-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]phenoxy]ethanol
CID 133329764
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 126103968
3-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 79173832
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133
2-(3-methoxyphenyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 27899486
N-methyl-3-[4-[(4-methyl-5-nitro-2-pyridinyl)amino]phenoxy]propanamide
CID 133329432
4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine
CID 79173729

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone (CID 133343699) is 2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone is COc1cccc(CC(=O)N2CCc3ccc(Nc4cc(C)c([N+](=O)[O-])cn4)cc32)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is PPRLBGRIDMDPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-10-22(24-14-21(15)27(29)30)25-18-7-6-17-8-9-26(20(17)13-18)23(28)12-16-4-3-5-19(11-16)31-2/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,24,25).
What are the key properties of 2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 418.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[6-[(4-methyl-5-nitro-2-pyridinyl)amino]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 133343699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).