4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

C35H35ClF3N5O3S — CID 59249888

IUPAC4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C35H35ClF3N5O3S/c1-3-40-33(47)43-16-14-42(15-17-43)32(46)34(48-26-11-4-22(2)5-12-26)19-30(45)44(21-23-6-8-24(9-7-23)35(37,38)39)31(34)28-20-41-29-18-25(36)10-13-27(28)29/h4-13,18,20,31,41H,3,14-17,19,21H2,1-2H3,(H,40,47)/t31-,34-/m0/s1
InChIKeyXNIOUMRLRPGOQG-VBTAUBHQSA-N
MW698.21 g/mol
LogP7.03
Rot. Bonds7

About 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide

4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 59249888) has the molecular formula C35H35ClF3N5O3S and a molecular weight of 698.21 g/mol. Its IUPAC name is 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
PubChem CID59249888
Molecular FormulaC35H35ClF3N5O3S
Molecular Weight698.21 g/mol
Exact Mass697.21
IUPAC Name4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1
InChIInChI=1S/C35H35ClF3N5O3S/c1-3-40-33(47)43-16-14-42(15-17-43)32(46)34(48-26-11-4-22(2)5-12-26)19-30(45)44(21-23-6-8-24(9-7-23)35(37,38)39)31(34)28-20-41-29-18-25(36)10-13-27(28)29/h4-13,18,20,31,41H,3,14-17,19,21H2,1-2H3,(H,40,47)/t31-,34-/m0/s1
InChIKeyXNIOUMRLRPGOQG-VBTAUBHQSA-N
XLogP7.03
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.21
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide (CID 59249888) is 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(C(=O)[C@]2(Sc3ccc(C)cc3)CC(=O)N(Cc3ccc(C(F)(F)F)cc3)[C@H]2c2c[nH]c3cc(Cl)ccc23)CC1.
What is the InChIKey of 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is XNIOUMRLRPGOQG-VBTAUBHQSA-N. The full InChI is InChI=1S/C35H35ClF3N5O3S/c1-3-40-33(47)43-16-14-42(15-17-43)32(46)34(48-26-11-4-22(2)5-12-26)19-30(45)44(21-23-6-8-24(9-7-23)35(37,38)39)31(34)28-20-41-29-18-25(36)10-13-27(28)29/h4-13,18,20,31,41H,3,14-17,19,21H2,1-2H3,(H,40,47)/t31-,34-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide?
4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 698.21 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-(6-chloro-1H-indol-3-yl)-3-(4-methylphenyl)sulfanyl-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 59249888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).