methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate

C43H49ClN6O6 — CID 162533059

About methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate

methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate (PubChem CID 162533059) has the molecular formula C43H49ClN6O6 and a molecular weight of 781.35 g/mol. Its IUPAC name is methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
• PubChem CID: 162533059
• Molecular Formula: C43H49ClN6O6
• Molecular Weight: 781.35 g/mol
• Exact Mass: 780.34
• IUPAC Name: methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
• SMILES: COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(CN(Cc4cc(CCc5cc(O)c6ccccc6c5)n(C)n4)C(=O)OC(C)(C)C)nn4c3CCC4)c2n1C
• InChI: InChI=1S/C43H49ClN6O6/c1-43(2,3)56-42(54)49(24-28-23-29(48(5)45-28)16-15-26-21-27-11-7-8-12-30(27)36(52)22-26)25-34-38(35-14-9-19-50(35)46-34)37-33(44)18-17-32-31(13-10-20-51)40(41(53)55-6)47(4)39(32)37/h7-8,11-12,17-18,21-23,51-52H,9-10,13-16,19-20,24-25H2,1-6H3
• InChIKey: MNJRYPQWVYXSEW-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.35
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The IUPAC name of methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate (CID 162533059) is methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The canonical SMILES for methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate is COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(CN(Cc4cc(CCc5cc(O)c6ccccc6c5)n(C)n4)C(=O)OC(C)(C)C)nn4c3CCC4)c2n1C.

What is the InChIKey of methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

The InChIKey is MNJRYPQWVYXSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49ClN6O6/c1-43(2,3)56-42(54)49(24-28-23-29(48(5)45-28)16-15-26-21-27-11-7-8-12-30(27)36(52)22-26)25-34-38(35-14-9-19-50(35)46-34)37-33(44)18-17-32-31(13-10-20-51)40(41(53)55-6)47(4)39(32)37/h7-8,11-12,17-18,21-23,51-52H,9-10,13-16,19-20,24-25H2,1-6H3.

What are the key properties of methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?

methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate has a molecular weight of 781.35 g/mol, XLogP of 7.67, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-7-[2-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 162533059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).