5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate

C17H19ClN2O3 — CID 175425142

IUPAC5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(C)[nH]1.O=C1Cc2cc(Cl)ccc2N1
InChIInChI=1S/C9H13NO2.C8H6ClNO/c1-4-12-9(11)8-5-6(2)7(3)10-8;9-6-1-2-7-5(3-6)4-8(11)10-7/h5,10H,4H2,1-3H3;1-3H,4H2,(H,10,11)
InChIKeyAGIHXHUMBKONBZ-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.64
Rot. Bonds2

About 5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate

5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 175425142) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID175425142
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(C)[nH]1.O=C1Cc2cc(Cl)ccc2N1
InChIInChI=1S/C9H13NO2.C8H6ClNO/c1-4-12-9(11)8-5-6(2)7(3)10-8;9-6-1-2-7-5(3-6)4-8(11)10-7/h5,10H,4H2,1-3H3;1-3H,4H2,(H,10,11)
InChIKeyAGIHXHUMBKONBZ-UHFFFAOYSA-N
XLogP3.64
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-chloro-5-hydroxy-2-oxo-1,3-dihydro-1-benzazepine-4-carboxylate
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ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
ethyl 2-chloro-2-(2-oxo-1,3-dihydroindol-5-yl)acetate
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ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
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[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] 2,4-dichlorobenzoate
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ethyl 3-(ethylamino)-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
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5-(4-ethylbenzoyl)-1,3-dihydroindol-2-one
CID 43338587
5-[4-(hydroxymethyl)-5-methyl-1H-pyrrol-2-yl]-1,3-dihydroindol-2-one
CID 116828739
ethyl 1-methyl-5-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]pyrazole-4-carboxylate
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ethane;5-methyl-1,3-dihydroindol-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate (CID 175425142) is 5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C)c(C)[nH]1.O=C1Cc2cc(Cl)ccc2N1.
What is the InChIKey of 5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is AGIHXHUMBKONBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C8H6ClNO/c1-4-12-9(11)8-5-6(2)7(3)10-8;9-6-1-2-7-5(3-6)4-8(11)10-7/h5,10H,4H2,1-3H3;1-3H,4H2,(H,10,11).
What are the key properties of 5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate?
5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 334.80 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dihydroindol-2-one;ethyl 4,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 175425142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).