2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid

C28H28N2O4 — CID 71021217

IUPAC2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid
SMILESCC(C)(C)OC(=O)n1ccc2cc(Nc3cc(CCc4ccccc4)ccc3C(=O)O)ccc21
InChIInChI=1S/C28H28N2O4/c1-28(2,3)34-27(33)30-16-15-21-18-22(12-14-25(21)30)29-24-17-20(11-13-23(24)26(31)32)10-9-19-7-5-4-6-8-19/h4-8,11-18,29H,9-10H2,1-3H3,(H,31,32)
InChIKeyDQANDAMXUZCPHF-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.65
Rot. Bonds6

About 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid (PubChem CID 71021217) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid
PubChem CID71021217
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid
SMILESCC(C)(C)OC(=O)n1ccc2cc(Nc3cc(CCc4ccccc4)ccc3C(=O)O)ccc21
InChIInChI=1S/C28H28N2O4/c1-28(2,3)34-27(33)30-16-15-21-18-22(12-14-25(21)30)29-24-17-20(11-13-23(24)26(31)32)10-9-19-7-5-4-6-8-19/h4-8,11-18,29H,9-10H2,1-3H3,(H,31,32)
InChIKeyDQANDAMXUZCPHF-UHFFFAOYSA-N
XLogP6.65
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid?
The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid (CID 71021217) is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid?
The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid is CC(C)(C)OC(=O)n1ccc2cc(Nc3cc(CCc4ccccc4)ccc3C(=O)O)ccc21.
What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid?
The InChIKey is DQANDAMXUZCPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-28(2,3)34-27(33)30-16-15-21-18-22(12-14-25(21)30)29-24-17-20(11-13-23(24)26(31)32)10-9-19-7-5-4-6-8-19/h4-8,11-18,29H,9-10H2,1-3H3,(H,31,32).
What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid?
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid has a molecular weight of 456.54 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]amino]-4-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 71021217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).