methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate

C37H37BrClFN2O6S — CID 150291072

IUPACmethyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)OC(C)(C)C)c2c(Br)c(Cl)ccc2n1CCCOc1cc(SCc2ccc(OC)cc2)cc2cc(F)ccc12
InChIInChI=1S/C37H37BrClFN2O6S/c1-37(2,3)48-36(44)41-20-28-32-30(14-13-29(39)33(32)38)42(34(28)35(43)46-5)15-6-16-47-31-19-26(18-23-17-24(40)9-12-27(23)31)49-21-22-7-10-25(45-4)11-8-22/h7-14,17-19H,6,15-16,20-21H2,1-5H3,(H,41,44)
InChIKeyGHPHJEJXCNSPTL-UHFFFAOYSA-N
MW772.13 g/mol
LogP9.93
Rot. Bonds12

About methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate

methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate (PubChem CID 150291072) has the molecular formula C37H37BrClFN2O6S and a molecular weight of 772.13 g/mol. Its IUPAC name is methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate
PubChem CID150291072
Molecular FormulaC37H37BrClFN2O6S
Molecular Weight772.13 g/mol
Exact Mass770.12
IUPAC Namemethyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)OC(C)(C)C)c2c(Br)c(Cl)ccc2n1CCCOc1cc(SCc2ccc(OC)cc2)cc2cc(F)ccc12
InChIInChI=1S/C37H37BrClFN2O6S/c1-37(2,3)48-36(44)41-20-28-32-30(14-13-29(39)33(32)38)42(34(28)35(43)46-5)15-6-16-47-31-19-26(18-23-17-24(40)9-12-27(23)31)49-21-22-7-10-25(45-4)11-8-22/h7-14,17-19H,6,15-16,20-21H2,1-5H3,(H,41,44)
InChIKeyGHPHJEJXCNSPTL-UHFFFAOYSA-N
XLogP9.93
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.13
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate with MolForge

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Related Compounds

methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate
CID 150199228
methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate
CID 167684089
ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate
CID 155775961
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 112976989
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 167169550
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
CID 67612074
tert-butyl N-[[4-tert-butyl-3-[[2-tert-butyl-3-[2-(2-tert-butyl-5-methoxyphenoxy)ethyl]-5-methylphenyl]methyl]phenyl]methyl]carbamate
CID 129055734
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 175730233
methyl 5-chloro-4-[3-[3-[5-[2-(7-fluoro-4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]-1-[(4-methoxyphenyl)methoxy]propyl]-1,5-dimethylpyrazol-4-yl]-1-(3-hydroxypropyl)-3-methylindole-2-carboxylate
CID 167115363

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate (CID 150291072) is methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate is COC(=O)c1c(CNC(=O)OC(C)(C)C)c2c(Br)c(Cl)ccc2n1CCCOc1cc(SCc2ccc(OC)cc2)cc2cc(F)ccc12.
What is the InChIKey of methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate?
The InChIKey is GHPHJEJXCNSPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37BrClFN2O6S/c1-37(2,3)48-36(44)41-20-28-32-30(14-13-29(39)33(32)38)42(34(28)35(43)46-5)15-6-16-47-31-19-26(18-23-17-24(40)9-12-27(23)31)49-21-22-7-10-25(45-4)11-8-22/h7-14,17-19H,6,15-16,20-21H2,1-5H3,(H,41,44).
What are the key properties of methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate?
methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate has a molecular weight of 772.13 g/mol, XLogP of 9.93, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-chloro-1-[3-[6-fluoro-3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-2-carboxylate is sourced from PubChem (CID 150291072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).