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

C35H40ClN5O4S2 — CID 155257744

IUPACmethyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
SMILESCOC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(CSCc4cc(CSc5cc(O)c6c(c5)CCC6)n(C)n4)nn(C)c3C)c2n1C
InChIInChI=1S/C35H40ClN5O4S2/c1-20-31(32-28(36)12-11-27-26(10-7-13-42)34(35(44)45-5)39(2)33(27)32)29(38-40(20)3)19-46-17-22-15-23(41(4)37-22)18-47-24-14-21-8-6-9-25(21)30(43)16-24/h11-12,14-16,42-43H,6-10,13,17-19H2,1-5H3
InChIKeyKNILXMUDFIXNST-UHFFFAOYSA-N
MW694.32 g/mol
LogP6.91
Rot. Bonds12

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

methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate (PubChem CID 155257744) has the molecular formula C35H40ClN5O4S2 and a molecular weight of 694.32 g/mol. Its IUPAC name is methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
PubChem CID155257744
Molecular FormulaC35H40ClN5O4S2
Molecular Weight694.32 g/mol
Exact Mass693.22
IUPAC Namemethyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate
SMILESCOC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(CSCc4cc(CSc5cc(O)c6c(c5)CCC6)n(C)n4)nn(C)c3C)c2n1C
InChIInChI=1S/C35H40ClN5O4S2/c1-20-31(32-28(36)12-11-27-26(10-7-13-42)34(35(44)45-5)39(2)33(27)32)29(38-40(20)3)19-46-17-22-15-23(41(4)37-22)18-47-24-14-21-8-6-9-25(21)30(43)16-24/h11-12,14-16,42-43H,6-10,13,17-19H2,1-5H3
InChIKeyKNILXMUDFIXNST-UHFFFAOYSA-N
XLogP6.91
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.32
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-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-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?
The IUPAC name of methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate (CID 155257744) is methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?
The canonical SMILES for methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate is COC(=O)c1c(CCCO)c2ccc(Cl)c(-c3c(CSCc4cc(CSc5cc(O)c6c(c5)CCC6)n(C)n4)nn(C)c3C)c2n1C.
What is the InChIKey of methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?
The InChIKey is KNILXMUDFIXNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O4S2/c1-20-31(32-28(36)12-11-27-26(10-7-13-42)34(35(44)45-5)39(2)33(27)32)29(38-40(20)3)19-46-17-22-15-23(41(4)37-22)18-47-24-14-21-8-6-9-25(21)30(43)16-24/h11-12,14-16,42-43H,6-10,13,17-19H2,1-5H3.
What are the key properties of methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate?
methyl 6-chloro-7-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate has a molecular weight of 694.32 g/mol, XLogP of 6.91, 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-[3-[[5-[(7-hydroxy-2,3-dihydro-1H-inden-5-yl)sulfanylmethyl]-1-methylpyrazol-3-yl]methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-3-(3-hydroxypropyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 155257744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).