2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid

C24H28N2O4 — CID 22120674

IUPAC2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(=O)O)cc3c2CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H28N2O4/c1-14-10-15(2)12-17(11-14)21-18(8-9-25-23(29)30-24(3,4)5)19-13-16(22(27)28)6-7-20(19)26-21/h6-7,10-13,26H,8-9H2,1-5H3,(H,25,29)(H,27,28)
InChIKeyLZGGMIGBPBNFMJ-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.22
Rot. Bonds5

About 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid

2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid (PubChem CID 22120674) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
PubChem CID22120674
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
SMILESCc1cc(C)cc(-c2[nH]c3ccc(C(=O)O)cc3c2CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H28N2O4/c1-14-10-15(2)12-17(11-14)21-18(8-9-25-23(29)30-24(3,4)5)19-13-16(22(27)28)6-7-20(19)26-21/h6-7,10-13,26H,8-9H2,1-5H3,(H,25,29)(H,27,28)
InChIKeyLZGGMIGBPBNFMJ-UHFFFAOYSA-N
XLogP5.22
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid (CID 22120674) is 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid is Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)O)cc3c2CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid?
The InChIKey is LZGGMIGBPBNFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-14-10-15(2)12-17(11-14)21-18(8-9-25-23(29)30-24(3,4)5)19-13-16(22(27)28)6-7-20(19)26-21/h6-7,10-13,26H,8-9H2,1-5H3,(H,25,29)(H,27,28).
What are the key properties of 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid?
2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 22120674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).