ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate

C36H39Cl2FN4O5S — CID 158712386

IUPACethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3c(CC)n[nH]c3CN(C3CC3)S(=O)(=O)CCCCl)c(Cl)ccc2c1CCCOc1cccc2cc(F)ccc12
InChIInChI=1S/C36H39Cl2FN4O5S/c1-3-29-33(30(42-41-29)21-43(24-12-13-24)49(45,46)19-7-17-37)32-28(38)16-15-27-26(35(40-34(27)32)36(44)47-4-2)9-6-18-48-31-10-5-8-22-20-23(39)11-14-25(22)31/h5,8,10-11,14-16,20,24,40H,3-4,6-7,9,12-13,17-19,21H2,1-2H3,(H,41,42)
InChIKeyHXMULFPNJRSYIO-UHFFFAOYSA-N
MW729.70 g/mol
LogP8.18
Rot. Bonds16

About ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate

ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate (PubChem CID 158712386) has the molecular formula C36H39Cl2FN4O5S and a molecular weight of 729.70 g/mol. Its IUPAC name is ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
PubChem CID158712386
Molecular FormulaC36H39Cl2FN4O5S
Molecular Weight729.70 g/mol
Exact Mass728.20
IUPAC Nameethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3c(CC)n[nH]c3CN(C3CC3)S(=O)(=O)CCCCl)c(Cl)ccc2c1CCCOc1cccc2cc(F)ccc12
InChIInChI=1S/C36H39Cl2FN4O5S/c1-3-29-33(30(42-41-29)21-43(24-12-13-24)49(45,46)19-7-17-37)32-28(38)16-15-27-26(35(40-34(27)32)36(44)47-4-2)9-6-18-48-31-10-5-8-22-20-23(39)11-14-25(22)31/h5,8,10-11,14-16,20,24,40H,3-4,6-7,9,12-13,17-19,21H2,1-2H3,(H,41,42)
InChIKeyHXMULFPNJRSYIO-UHFFFAOYSA-N
XLogP8.18
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.70
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
CID 142591813
ethyl 6-chloro-7-[3-[[(3,3-difluoro-4-hydroxybutyl)-(2-nitrophenyl)sulfonylamino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
CID 142591112
ethyl 6-chloro-7-[3-(1,3-dihydroxy-3-methylbutyl)-5-ethyl-1-methylpyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
CID 142591962
ethyl 7-[3-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-5-ethyl-1-methylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate
CID 157346613
ethyl 6-chloro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 142591131
ethane;ethyl 6-fluoro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 166152664
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carboxylate
CID 166152066
ethyl 6-chloro-7-[3-[cyclopropyl(hydroxy)methyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 142591851
ethyl 6-chloro-7-[5-ethyl-1-methyl-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 175793274
ethyl 6-chloro-7-[3-[5-hydroxypentyl(methyl)amino]-5-methyl-1H-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane
CID 158033845
ethyl 7-[3-[[3-chloropropylsulfonyl(3-morpholin-4-ylpropyl)amino]methyl]-5-ethyl-1-methylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 142591671
ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate
CID 166008059

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate (CID 158712386) is ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c(CC)n[nH]c3CN(C3CC3)S(=O)(=O)CCCCl)c(Cl)ccc2c1CCCOc1cccc2cc(F)ccc12.
What is the InChIKey of ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?
The InChIKey is HXMULFPNJRSYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2FN4O5S/c1-3-29-33(30(42-41-29)21-43(24-12-13-24)49(45,46)19-7-17-37)32-28(38)16-15-27-26(35(40-34(27)32)36(44)47-4-2)9-6-18-48-31-10-5-8-22-20-23(39)11-14-25(22)31/h5,8,10-11,14-16,20,24,40H,3-4,6-7,9,12-13,17-19,21H2,1-2H3,(H,41,42).
What are the key properties of ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate?
ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate has a molecular weight of 729.70 g/mol, XLogP of 8.18, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-[5-[[3-chloropropylsulfonyl(cyclopropyl)amino]methyl]-3-ethyl-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 158712386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).