methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate

C27H24N2O4 — CID 69186270

IUPACmethyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CC2c2ccccc2)cc2[nH]c(-c3cccc(CO)c3)cc12
InChIInChI=1S/C27H24N2O4/c1-33-27(32)23-11-19(28-26(31)22-13-20(22)17-7-3-2-4-8-17)12-25-21(23)14-24(29-25)18-9-5-6-16(10-18)15-30/h2-12,14,20,22,29-30H,13,15H2,1H3,(H,28,31)
InChIKeyXXPSSBDBEHPUBI-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.86
Rot. Bonds6

About methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate

methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate (PubChem CID 69186270) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate
PubChem CID69186270
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Namemethyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2CC2c2ccccc2)cc2[nH]c(-c3cccc(CO)c3)cc12
InChIInChI=1S/C27H24N2O4/c1-33-27(32)23-11-19(28-26(31)22-13-20(22)17-7-3-2-4-8-17)12-25-21(23)14-24(29-25)18-9-5-6-16(10-18)15-30/h2-12,14,20,22,29-30H,13,15H2,1H3,(H,28,31)
InChIKeyXXPSSBDBEHPUBI-UHFFFAOYSA-N
XLogP4.86
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate?
The IUPAC name of methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate (CID 69186270) is methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate is COC(=O)c1cc(NC(=O)C2CC2c2ccccc2)cc2[nH]c(-c3cccc(CO)c3)cc12.
What is the InChIKey of methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate?
The InChIKey is XXPSSBDBEHPUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-33-27(32)23-11-19(28-26(31)22-13-20(22)17-7-3-2-4-8-17)12-25-21(23)14-24(29-25)18-9-5-6-16(10-18)15-30/h2-12,14,20,22,29-30H,13,15H2,1H3,(H,28,31).
What are the key properties of methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate?
methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(hydroxymethyl)phenyl]-6-[(2-phenylcyclopropanecarbonyl)amino]-1H-indole-4-carboxylate is sourced from PubChem (CID 69186270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).