methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate

C32H43N3O6 — CID 59549063

IUPACmethyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)NCCCCN(C)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C32H43N3O6/c1-32(2,3)41-31(38)34(4)17-10-9-16-33-27(36)20-35-26-19-23(30(37)39-5)13-14-25(26)28(22-11-7-6-8-12-22)29(35)24-15-18-40-21-24/h13-15,18-19,21-22H,6-12,16-17,20H2,1-5H3,(H,33,36)
InChIKeyHJBKKPYRMSAASX-UHFFFAOYSA-N
MW565.71 g/mol
LogP6.50
Rot. Bonds10

About methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate

methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate (PubChem CID 59549063) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate
PubChem CID59549063
Molecular FormulaC32H43N3O6
Molecular Weight565.71 g/mol
Exact Mass565.32
IUPAC Namemethyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)NCCCCN(C)C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C32H43N3O6/c1-32(2,3)41-31(38)34(4)17-10-9-16-33-27(36)20-35-26-19-23(30(37)39-5)13-14-25(26)28(22-11-7-6-8-12-22)29(35)24-15-18-40-21-24/h13-15,18-19,21-22H,6-12,16-17,20H2,1-5H3,(H,33,36)
InChIKeyHJBKKPYRMSAASX-UHFFFAOYSA-N
XLogP6.50
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate (CID 59549063) is methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)NCCCCN(C)C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate?
The InChIKey is HJBKKPYRMSAASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O6/c1-32(2,3)41-31(38)34(4)17-10-9-16-33-27(36)20-35-26-19-23(30(37)39-5)13-14-25(26)28(22-11-7-6-8-12-22)29(35)24-15-18-40-21-24/h13-15,18-19,21-22H,6-12,16-17,20H2,1-5H3,(H,33,36).
What are the key properties of methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate?
methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate has a molecular weight of 565.71 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylamino]-2-oxoethyl]indole-6-carboxylate is sourced from PubChem (CID 59549063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).