tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate

C32H42N2O9S — CID 167060995

About tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate

tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate (PubChem CID 167060995) has the molecular formula C32H42N2O9S and a molecular weight of 630.76 g/mol. Its IUPAC name is tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate
• PubChem CID: 167060995
• Molecular Formula: C32H42N2O9S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.26
• IUPAC Name: tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate
• SMILES: COC(O)c1cccc2c1c(COS(C)(=O)=O)c(-c1ccc(C3CCCN3C(=O)OC(C)(C)C)cc1)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H42N2O9S/c1-31(2,3)42-29(36)33-18-10-13-24(33)20-14-16-21(17-15-20)27-23(19-41-44(8,38)39)26-22(28(35)40-7)11-9-12-25(26)34(27)30(37)43-32(4,5)6/h9,11-12,14-17,24,28,35H,10,13,18-19H2,1-8H3
• InChIKey: NVOZSJUPRDKCHA-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 133.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate?

The IUPAC name of tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate (CID 167060995) is tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate is COC(O)c1cccc2c1c(COS(C)(=O)=O)c(-c1ccc(C3CCCN3C(=O)OC(C)(C)C)cc1)n2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate?

The InChIKey is NVOZSJUPRDKCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O9S/c1-31(2,3)42-29(36)33-18-10-13-24(33)20-14-16-21(17-15-20)27-23(19-41-44(8,38)39)26-22(28(35)40-7)11-9-12-25(26)34(27)30(37)43-32(4,5)6/h9,11-12,14-17,24,28,35H,10,13,18-19H2,1-8H3.

What are the key properties of tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate?

tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate has a molecular weight of 630.76 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[hydroxy(methoxy)methyl]-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-3-(methylsulfonyloxymethyl)indole-1-carboxylate is sourced from PubChem (CID 167060995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).