methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate

C46H48ClN5O6S2 — CID 162533122

IUPACmethyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC)n(C)c2c(-c3c(CSCc4cc(CSc5cc(O)c6ccccc6c5)n(C(C)C)n4)nn(Cc4ccc(OC)cc4)c3C)c(Cl)ccc12
InChIInChI=1S/C46H48ClN5O6S2/c1-27(2)52-32(25-60-34-20-30-10-8-9-11-35(30)40(53)22-34)21-31(48-52)24-59-26-39-42(28(3)51(49-39)23-29-12-14-33(56-5)15-13-29)43-38(47)18-16-36-37(17-19-41(54)57-6)45(46(55)58-7)50(4)44(36)43/h8-16,18,20-22,27,53H,17,19,23-26H2,1-7H3
InChIKeyVGWTYMCEXXWCTR-UHFFFAOYSA-N
MW866.51 g/mol
LogP10.31
Rot. Bonds16

About methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate

methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate (PubChem CID 162533122) has the molecular formula C46H48ClN5O6S2 and a molecular weight of 866.51 g/mol. Its IUPAC name is methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
PubChem CID162533122
Molecular FormulaC46H48ClN5O6S2
Molecular Weight866.51 g/mol
Exact Mass865.27
IUPAC Namemethyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate
SMILESCOC(=O)CCc1c(C(=O)OC)n(C)c2c(-c3c(CSCc4cc(CSc5cc(O)c6ccccc6c5)n(C(C)C)n4)nn(Cc4ccc(OC)cc4)c3C)c(Cl)ccc12
InChIInChI=1S/C46H48ClN5O6S2/c1-27(2)52-32(25-60-34-20-30-10-8-9-11-35(30)40(53)22-34)21-31(48-52)24-59-26-39-42(28(3)51(49-39)23-29-12-14-33(56-5)15-13-29)43-38(47)18-16-36-37(17-19-41(54)57-6)45(46(55)58-7)50(4)44(36)43/h8-16,18,20-22,27,53H,17,19,23-26H2,1-7H3
InChIKeyVGWTYMCEXXWCTR-UHFFFAOYSA-N
XLogP10.31
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.51
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-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-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?
The IUPAC name of methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate (CID 162533122) is methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?
The canonical SMILES for methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate is COC(=O)CCc1c(C(=O)OC)n(C)c2c(-c3c(CSCc4cc(CSc5cc(O)c6ccccc6c5)n(C(C)C)n4)nn(Cc4ccc(OC)cc4)c3C)c(Cl)ccc12.
What is the InChIKey of methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?
The InChIKey is VGWTYMCEXXWCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48ClN5O6S2/c1-27(2)52-32(25-60-34-20-30-10-8-9-11-35(30)40(53)22-34)21-31(48-52)24-59-26-39-42(28(3)51(49-39)23-29-12-14-33(56-5)15-13-29)43-38(47)18-16-36-37(17-19-41(54)57-6)45(46(55)58-7)50(4)44(36)43/h8-16,18,20-22,27,53H,17,19,23-26H2,1-7H3.
What are the key properties of methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate?
methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate has a molecular weight of 866.51 g/mol, XLogP of 10.31, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-7-[3-[[5-[(4-hydroxynaphthalen-2-yl)sulfanylmethyl]-1-propan-2-ylpyrazol-3-yl]methylsulfanylmethyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-4-yl]-3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 162533122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).