methyl 1,2-di(propan-2-yl)indole-6-carboxylate

C16H21NO2 — CID 164731183

IUPACmethyl 1,2-di(propan-2-yl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(C(C)C)n(C(C)C)c2c1
InChIInChI=1S/C16H21NO2/c1-10(2)14-8-12-6-7-13(16(18)19-5)9-15(12)17(14)11(3)4/h6-11H,1-5H3
InChIKeyDQVSAEKMULDXHI-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.13
Rot. Bonds3

About methyl 1,2-di(propan-2-yl)indole-6-carboxylate

methyl 1,2-di(propan-2-yl)indole-6-carboxylate (PubChem CID 164731183) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 1,2-di(propan-2-yl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-di(propan-2-yl)indole-6-carboxylate
PubChem CID164731183
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 1,2-di(propan-2-yl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2cc(C(C)C)n(C(C)C)c2c1
InChIInChI=1S/C16H21NO2/c1-10(2)14-8-12-6-7-13(16(18)19-5)9-15(12)17(14)11(3)4/h6-11H,1-5H3
InChIKeyDQVSAEKMULDXHI-UHFFFAOYSA-N
XLogP4.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-bromo-1-methylindole-6-carboxylate
CID 131471893
methyl 2-oxo-3-propan-2-yl-1,3-benzoxazole-5-carboxylate
CID 167310876
N-hydroxy-2-phenyl-1-propan-2-ylindole-6-carboxamide
CID 146604283
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 2-(aminomethyl)-1-methylindole-6-carboxylate
CID 84786095
2-[(cyclopropylamino)methyl]-1-propan-2-ylindole-6-carboxylic acid
CID 117180869
methyl 1-ethylindole-6-carboxylate
CID 22467242
2-(6-fluoro-1-propan-2-ylindol-2-yl)propanoic acid
CID 117122852
ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid
CID 144908401
2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117180896
1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid
CID 117180925
6-methoxycarbonylnaphthalene-2-carboxylate
CID 3934911

Frequently Asked Questions

What is the IUPAC name of methyl 1,2-di(propan-2-yl)indole-6-carboxylate?
The IUPAC name of methyl 1,2-di(propan-2-yl)indole-6-carboxylate (CID 164731183) is methyl 1,2-di(propan-2-yl)indole-6-carboxylate.
What is the SMILES notation for methyl 1,2-di(propan-2-yl)indole-6-carboxylate?
The canonical SMILES for methyl 1,2-di(propan-2-yl)indole-6-carboxylate is COC(=O)c1ccc2cc(C(C)C)n(C(C)C)c2c1.
What is the InChIKey of methyl 1,2-di(propan-2-yl)indole-6-carboxylate?
The InChIKey is DQVSAEKMULDXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10(2)14-8-12-6-7-13(16(18)19-5)9-15(12)17(14)11(3)4/h6-11H,1-5H3.
What are the key properties of methyl 1,2-di(propan-2-yl)indole-6-carboxylate?
methyl 1,2-di(propan-2-yl)indole-6-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-di(propan-2-yl)indole-6-carboxylate is sourced from PubChem (CID 164731183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).