methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate

C25H30N2O4 — CID 23152766

IUPACmethyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3cccn3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)27-14-8-11-20(27)22-21(16-9-6-5-7-10-16)18-13-12-17(23(28)30-4)15-19(18)26-22/h8,11-16,26H,5-7,9-10H2,1-4H3
InChIKeyUHUFOYRVATTZJE-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.25
Rot. Bonds3

About methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate

methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate (PubChem CID 23152766) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate
PubChem CID23152766
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namemethyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3cccn3C(=O)OC(C)(C)C)[nH]c2c1
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)27-14-8-11-20(27)22-21(16-9-6-5-7-10-16)18-13-12-17(23(28)30-4)15-19(18)26-22/h8,11-16,26H,5-7,9-10H2,1-4H3
InChIKeyUHUFOYRVATTZJE-UHFFFAOYSA-N
XLogP6.25
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate (CID 23152766) is methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3cccn3C(=O)OC(C)(C)C)[nH]c2c1.
What is the InChIKey of methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate?
The InChIKey is UHUFOYRVATTZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2,3)31-24(29)27-14-8-11-20(27)22-21(16-9-6-5-7-10-16)18-13-12-17(23(28)30-4)15-19(18)26-22/h8,11-16,26H,5-7,9-10H2,1-4H3.
What are the key properties of methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate?
methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate is sourced from PubChem (CID 23152766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).