tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate

C61H78N4O12S — CID 157255238

About tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate

tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate (PubChem CID 157255238) has the molecular formula C61H78N4O12S and a molecular weight of 1091.38 g/mol. Its IUPAC name is tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate
• PubChem CID: 157255238
• Molecular Formula: C61H78N4O12S
• Molecular Weight: 1091.38 g/mol
• Exact Mass: 1090.53
• IUPAC Name: tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate
• SMILES: Cc1ccc2c(C3CCCCC3)c(-c3ccccc3CO)n(CCNC(=O)OC(C)(C)C)c2c1.Cc1ccc2c(C3CCCCC3)c(-c3ccccc3COS(C)(=O)=O)n(CCNC(=O)OC(C)(C)C)c2c1.O=C=O.O=C=O
• InChI: InChI=1S/C30H40N2O5S.C29H38N2O3.2CO2/c1-21-15-16-25-26(19-21)32(18-17-31-29(33)37-30(2,3)4)28(27(25)22-11-7-6-8-12-22)24-14-10-9-13-23(24)20-36-38(5,34)35;1-20-14-15-24-25(18-20)31(17-16-30-28(33)34-29(2,3)4)27(23-13-9-8-12-22(23)19-32)26(24)21-10-6-5-7-11-21;2*2-1-3/h9-10,13-16,19,22H,6-8,11-12,17-18,20H2,1-5H3,(H,31,33);8-9,12-15,18,21,32H,5-7,10-11,16-17,19H2,1-4H3,(H,30,33)
• InChIKey: AWUSOJTVYFCODU-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 218.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.38
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate?

The IUPAC name of tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate (CID 157255238) is tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate.

What is the SMILES notation for tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate?

The canonical SMILES for tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate is Cc1ccc2c(C3CCCCC3)c(-c3ccccc3CO)n(CCNC(=O)OC(C)(C)C)c2c1.Cc1ccc2c(C3CCCCC3)c(-c3ccccc3COS(C)(=O)=O)n(CCNC(=O)OC(C)(C)C)c2c1.O=C=O.O=C=O.

What is the InChIKey of tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate?

The InChIKey is AWUSOJTVYFCODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5S.C29H38N2O3.2CO2/c1-21-15-16-25-26(19-21)32(18-17-31-29(33)37-30(2,3)4)28(27(25)22-11-7-6-8-12-22)24-14-10-9-13-23(24)20-36-38(5,34)35;1-20-14-15-24-25(18-20)31(17-16-30-28(33)34-29(2,3)4)27(23-13-9-8-12-22(23)19-32)26(24)21-10-6-5-7-11-21;2*2-1-3/h9-10,13-16,19,22H,6-8,11-12,17-18,20H2,1-5H3,(H,31,33);8-9,12-15,18,21,32H,5-7,10-11,16-17,19H2,1-4H3,(H,30,33);;.

What are the key properties of tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate?

tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate has a molecular weight of 1091.38 g/mol, XLogP of 12.18, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 157255238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).