1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid

C20H23NO4S — CID 21063791

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid
SMILESCc1sccc1CC1(C(=O)O)Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H23NO4S/c1-13-14(9-10-26-13)11-20(17(22)23)12-15-7-5-6-8-16(15)21(20)18(24)25-19(2,3)4/h5-10H,11-12H2,1-4H3,(H,22,23)
InChIKeyMHSJVPULXQSVHR-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.42
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid (PubChem CID 21063791) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid
PubChem CID21063791
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid
SMILESCc1sccc1CC1(C(=O)O)Cc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H23NO4S/c1-13-14(9-10-26-13)11-20(17(22)23)12-15-7-5-6-8-16(15)21(20)18(24)25-19(2,3)4/h5-10H,11-12H2,1-4H3,(H,22,23)
InChIKeyMHSJVPULXQSVHR-UHFFFAOYSA-N
XLogP4.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid (CID 21063791) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid is Cc1sccc1CC1(C(=O)O)Cc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid?
The InChIKey is MHSJVPULXQSVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-14(9-10-26-13)11-20(17(22)23)12-15-7-5-6-8-16(15)21(20)18(24)25-19(2,3)4/h5-10H,11-12H2,1-4H3,(H,22,23).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid has a molecular weight of 373.47 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylthiophen-3-yl)methyl]-3H-indole-2-carboxylic acid is sourced from PubChem (CID 21063791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).