2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C31H28N2O4 — CID 71074856

IUPAC2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)o1
InChIInChI=1S/C31H28N2O4/c1-19-8-14-25(37-19)17-32-30(34)24-13-15-29-28(16-24)20(2)21(3)33(29)18-22-9-11-23(12-10-22)26-6-4-5-7-27(26)31(35)36/h4-16H,17-18H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyBHADWFBBXWPZST-UHFFFAOYSA-N
MW492.58 g/mol
LogP6.50
Rot. Bonds7

About 2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074856) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074856
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)o1
InChIInChI=1S/C31H28N2O4/c1-19-8-14-25(37-19)17-32-30(34)24-13-15-29-28(16-24)20(2)21(3)33(29)18-22-9-11-23(12-10-22)26-6-4-5-7-27(26)31(35)36/h4-16H,17-18H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyBHADWFBBXWPZST-UHFFFAOYSA-N
XLogP6.50
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074856) is 2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)o1.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is BHADWFBBXWPZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-19-8-14-25(37-19)17-32-30(34)24-13-15-29-28(16-24)20(2)21(3)33(29)18-22-9-11-23(12-10-22)26-6-4-5-7-27(26)31(35)36/h4-16H,17-18H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 492.58 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).