4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid

C16H21NO5 — CID 165445305

IUPAC4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCCOc1cccc2c1CC(C(=O)O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-5-21-13-8-6-7-11-10(13)9-12(14(18)19)17(11)15(20)22-16(2,3)4/h6-8,12H,5,9H2,1-4H3,(H,18,19)
InChIKeyKQGIMRTVLKAHNH-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.84
Rot. Bonds3

About 4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid

4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 165445305) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID165445305
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCCOc1cccc2c1CC(C(=O)O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-5-21-13-8-6-7-11-10(13)9-12(14(18)19)17(11)15(20)22-16(2,3)4/h6-8,12H,5,9H2,1-4H3,(H,18,19)
InChIKeyKQGIMRTVLKAHNH-UHFFFAOYSA-N
XLogP2.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-aminobutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid
CID 69490051
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 95426448
6-bromo-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 165448454
7-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 85197002
(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 129493649
2-(4-ethoxy-2,3-dihydroindol-1-yl)acetic acid
CID 121202435
1-[(2-methylpropan-2-yl)oxycarbonyl]-6-propan-2-yl-2,3-dihydroindole-2-carboxylic acid
CID 165438296
(2R)-1-[(2S)-2-amino-2-phenylmethoxycarbonylbutanoyl]-4-methoxy-2,3-dihydroindole-2-carboxylic acid
CID 70154973
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
tert-butyl 2-benzoyl-6-fluoro-2,3-dihydroindole-1-carboxylate
CID 71661820

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid (CID 165445305) is 4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid is CCOc1cccc2c1CC(C(=O)O)N2C(=O)OC(C)(C)C.
What is the InChIKey of 4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is KQGIMRTVLKAHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-21-13-8-6-7-11-10(13)9-12(14(18)19)17(11)15(20)22-16(2,3)4/h6-8,12H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid?
4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 165445305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).