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;methane

C41H52ClFN4O6 — CID 167544239

IUPACethyl 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;methane
SMILESC.CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(CC)n[nH]c3CO)c2n1CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H48ClFN4O6.CH4/c1-7-31-35(32(24-47)44-43-31)34-30(41)19-18-29-28(14-12-22-51-33-15-11-13-25-23-26(42)16-17-27(25)33)37(38(48)50-8-2)46(36(29)34)21-10-9-20-45(6)39(49)52-40(3,4)5;/h11,13,15-19,23,47H,7-10,12,14,20-22,24H2,1-6H3,(H,43,44);1H4
InChIKeyBOUOFRGLETYJJH-UHFFFAOYSA-N
MW751.34 g/mol
LogP9.50
Rot. Bonds15

About 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;methane

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;methane (PubChem CID 167544239) has the molecular formula C41H52ClFN4O6 and a molecular weight of 751.34 g/mol. Its IUPAC name is 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;methane.

Molecular Properties

Compound Nameethyl 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;methane
PubChem CID167544239
Molecular FormulaC41H52ClFN4O6
Molecular Weight751.34 g/mol
Exact Mass750.36
IUPAC Nameethyl 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;methane
SMILESC.CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(CC)n[nH]c3CO)c2n1CCCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H48ClFN4O6.CH4/c1-7-31-35(32(24-47)44-43-31)34-30(41)19-18-29-28(14-12-22-51-33-15-11-13-25-23-26(42)16-17-27(25)33)37(38(48)50-8-2)46(36(29)34)21-10-9-20-45(6)39(49)52-40(3,4)5;/h11,13,15-19,23,47H,7-10,12,14,20-22,24H2,1-6H3,(H,43,44);1H4
InChIKeyBOUOFRGLETYJJH-UHFFFAOYSA-N
XLogP9.50
TPSA118.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.34
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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;methane with MolForge

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Related Compounds

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
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylic acid
CID 175590107
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152316
ethyl 1-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-6-fluoro-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 150906341
ethyl 1-(4-aminobutyl)-7-[3-(bromomethyl)-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 142591230
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[methyl-[2-(methylamino)ethyl]amino]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;ethane
CID 166152225
tert-butyl 6-chloro-7-ethyl-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(2-piperazin-1-ylethyl)indole-2-carboxylate
CID 167232656
ethyl 1-[[2-(bromomethyl)phenyl]methyl]-6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 142591353
7-[3-(bromomethyl)-5-ethyl-1-methylpyrazol-4-yl]-6-methyl-1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 175168250
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 171108091
ethyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-(2-oxopiperazin-1-yl)piperidin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152461
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166151978

Frequently Asked Questions

What is the IUPAC name of 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;methane?
The IUPAC name of 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;methane (CID 167544239) is 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;methane.
What is the SMILES notation for 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;methane?
The canonical SMILES for 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;methane is C.CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(CC)n[nH]c3CO)c2n1CCCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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;methane?
The InChIKey is BOUOFRGLETYJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClFN4O6.CH4/c1-7-31-35(32(24-47)44-43-31)34-30(41)19-18-29-28(14-12-22-51-33-15-11-13-25-23-26(42)16-17-27(25)33)37(38(48)50-8-2)46(36(29)34)21-10-9-20-45(6)39(49)52-40(3,4)5;/h11,13,15-19,23,47H,7-10,12,14,20-22,24H2,1-6H3,(H,43,44);1H4.
What are the key properties of 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;methane?
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;methane has a molecular weight of 751.34 g/mol, XLogP of 9.50, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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;methane is sourced from PubChem (CID 167544239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).