4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate

C33H31ClF3N3O6S — CID 170007697

IUPAC4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate
SMILESCC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3c(F)cc(C#CC(=O)NCCCCOS(C)(=O)=O)cc3F)ccc21
InChIInChI=1S/C33H31ClF3N3O6S/c1-33(2)24-11-10-21(17-29(24)40(32(33)43)19-23-25(34)7-6-8-26(23)35)31(42)39-18-22-27(36)15-20(16-28(22)37)9-12-30(41)38-13-4-5-14-46-47(3,44)45/h6-8,10-11,15-17H,4-5,13-14,18-19H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyDMZMKZKTSKXLJN-UHFFFAOYSA-N
MW690.14 g/mol
LogP4.74
Rot. Bonds11

About 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate

4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate (PubChem CID 170007697) has the molecular formula C33H31ClF3N3O6S and a molecular weight of 690.14 g/mol. Its IUPAC name is 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate.

Molecular Properties

Compound Name4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate
PubChem CID170007697
Molecular FormulaC33H31ClF3N3O6S
Molecular Weight690.14 g/mol
Exact Mass689.16
IUPAC Name4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate
SMILESCC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3c(F)cc(C#CC(=O)NCCCCOS(C)(=O)=O)cc3F)ccc21
InChIInChI=1S/C33H31ClF3N3O6S/c1-33(2)24-11-10-21(17-29(24)40(32(33)43)19-23-25(34)7-6-8-26(23)35)31(42)39-18-22-27(36)15-20(16-28(22)37)9-12-30(41)38-13-4-5-14-46-47(3,44)45/h6-8,10-11,15-17H,4-5,13-14,18-19H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyDMZMKZKTSKXLJN-UHFFFAOYSA-N
XLogP4.74
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.14
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate with MolForge

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Related Compounds

N-[[4-[3-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-3-oxoprop-1-ynyl]-2,6-difluorophenyl]methyl]-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 174087402
3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 142502443
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 142502538
N-(1-benzofuran-4-ylmethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 146592741
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-hydroxy-1-benzofuran-2-yl)methyl]-3,3-dimethyl-2-oxoindole-6-carboxamide
CID 146592698
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 146592690
methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate
CID 170074156
1-[(2-carbamoyl-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 170071729
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide
CID 170073824
3-amino-6-[1-[[1-[2-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]ethyl]piperidine-4-carbonyl]amino]ethyl]-N-[(2S)-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 168959449
1-[(4-azidophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 146592702
(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide
CID 146546906

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate?
The IUPAC name of 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate (CID 170007697) is 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate.
What is the SMILES notation for 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate?
The canonical SMILES for 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate is CC1(C)C(=O)N(Cc2c(F)cccc2Cl)c2cc(C(=O)NCc3c(F)cc(C#CC(=O)NCCCCOS(C)(=O)=O)cc3F)ccc21.
What is the InChIKey of 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate?
The InChIKey is DMZMKZKTSKXLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N3O6S/c1-33(2)24-11-10-21(17-29(24)40(32(33)43)19-23-25(34)7-6-8-26(23)35)31(42)39-18-22-27(36)15-20(16-28(22)37)9-12-30(41)38-13-4-5-14-46-47(3,44)45/h6-8,10-11,15-17H,4-5,13-14,18-19H2,1-3H3,(H,38,41)(H,39,42).
What are the key properties of 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate?
4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate has a molecular weight of 690.14 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]amino]methyl]-3,5-difluorophenyl]prop-2-ynoylamino]butyl methanesulfonate is sourced from PubChem (CID 170007697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).