3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate

C18H21NO4 — CID 18281159

IUPAC3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)OC(C)C(C)=O)c(C)n2C1CC1
InChIInChI=1S/C18H21NO4/c1-10-17(18(21)23-12(3)11(2)20)15-9-14(22-4)7-8-16(15)19(10)13-5-6-13/h7-9,12-13H,5-6H2,1-4H3
InChIKeyDHDHEBQINJPPGA-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.43
Rot. Bonds5

About 3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate

3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate (PubChem CID 18281159) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Name3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
PubChem CID18281159
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
SMILESCOc1ccc2c(c1)c(C(=O)OC(C)C(C)=O)c(C)n2C1CC1
InChIInChI=1S/C18H21NO4/c1-10-17(18(21)23-12(3)11(2)20)15-9-14(22-4)7-8-16(15)19(10)13-5-6-13/h7-9,12-13H,5-6H2,1-4H3
InChIKeyDHDHEBQINJPPGA-UHFFFAOYSA-N
XLogP3.43
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-5-methoxy-2-methyl-N-(5-methylhexan-2-yl)indole-3-carboxamide
CID 17429408
1-cyclohexyl-5-methoxy-2-methylindole-3-carboxylate
CID 6954360
(7-acetamido-2-oxochromen-4-yl)methyl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
CID 16603170
methyl 5-(cyclopentanecarbonyloxy)-1-cyclopropyl-2-methylindole-3-carboxylate
CID 25411191
1-cyclopentyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methoxy-2-methylindole-3-carboxamide
CID 131962261
1-cyclohexyl-N-(2-hydroxyethyl)-5-methoxy-2-methylindole-3-carboxamide
CID 110878033
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
CID 16603174
methyl 5-(1-cyanocyclohexanecarbonyl)oxy-1-cyclopropyl-2-methylindole-3-carboxylate
CID 60583948
1-cyclohexyl-N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-5-methoxy-2-methylindole-3-carboxamide
CID 112771381
1-cyclohexyl-5-methoxy-2-methyl-N-(1-pyridin-3-ylethyl)indole-3-carboxamide
CID 112772126
1-cyclohexyl-5-methoxy-2-methyl-N-(1-morpholin-4-ylpropan-2-yl)indole-3-carboxamide
CID 112827378
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
CID 16603169

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
The IUPAC name of 3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate (CID 18281159) is 3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate.
What is the SMILES notation for 3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
The canonical SMILES for 3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate is COc1ccc2c(c1)c(C(=O)OC(C)C(C)=O)c(C)n2C1CC1.
What is the InChIKey of 3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
The InChIKey is DHDHEBQINJPPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10-17(18(21)23-12(3)11(2)20)15-9-14(22-4)7-8-16(15)19(10)13-5-6-13/h7-9,12-13H,5-6H2,1-4H3.
What are the key properties of 3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate?
3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutan-2-yl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 18281159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).