methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate

C37H43ClN6O5S — CID 155257737

IUPACmethyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC)n(C)c2c(-c3c(CN(C)Cc4cc(CSc5cc(O)cc6c5CCC6)n(C)n4)nn(C)c3C)c(Cl)ccc12
InChIInChI=1S/C37H43ClN6O5S/c1-21-33(34-29(38)13-11-27-28(12-14-32(46)48-6)36(37(47)49-7)42(3)35(27)34)30(40-43(21)4)19-41(2)18-23-16-24(44(5)39-23)20-50-31-17-25(45)15-22-9-8-10-26(22)31/h11,13,15-17,45H,8-10,12,14,18-20H2,1-7H3
InChIKeyLOXPOLQRYLYJLQ-UHFFFAOYSA-N
MW719.31 g/mol
LogP6.28
Rot. Bonds12

About methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate

methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate (PubChem CID 155257737) has the molecular formula C37H43ClN6O5S and a molecular weight of 719.31 g/mol. Its IUPAC name is methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
PubChem CID155257737
Molecular FormulaC37H43ClN6O5S
Molecular Weight719.31 g/mol
Exact Mass718.27
IUPAC Namemethyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC)n(C)c2c(-c3c(CN(C)Cc4cc(CSc5cc(O)cc6c5CCC6)n(C)n4)nn(C)c3C)c(Cl)ccc12
InChIInChI=1S/C37H43ClN6O5S/c1-21-33(34-29(38)13-11-27-28(12-14-32(46)48-6)36(37(47)49-7)42(3)35(27)34)30(40-43(21)4)19-41(2)18-23-16-24(44(5)39-23)20-50-31-17-25(45)15-22-9-8-10-26(22)31/h11,13,15-17,45H,8-10,12,14,18-20H2,1-7H3
InChIKeyLOXPOLQRYLYJLQ-UHFFFAOYSA-N
XLogP6.28
TPSA116.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.31
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?
The IUPAC name of methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate (CID 155257737) is methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?
The canonical SMILES for methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate is COC(=O)CCc1c(C(=O)OC)n(C)c2c(-c3c(CN(C)Cc4cc(CSc5cc(O)cc6c5CCC6)n(C)n4)nn(C)c3C)c(Cl)ccc12.
What is the InChIKey of methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?
The InChIKey is LOXPOLQRYLYJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN6O5S/c1-21-33(34-29(38)13-11-27-28(12-14-32(46)48-6)36(37(47)49-7)42(3)35(27)34)30(40-43(21)4)19-41(2)18-23-16-24(44(5)39-23)20-50-31-17-25(45)15-22-9-8-10-26(22)31/h11,13,15-17,45H,8-10,12,14,18-20H2,1-7H3.
What are the key properties of methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?
methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate has a molecular weight of 719.31 g/mol, XLogP of 6.28, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-7-[3-[[[5-[(6-hydroxy-2,3-dihydro-1H-inden-4-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methyl-methylamino]methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 155257737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).