(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone

C42H45ClF2N4O2 — CID 145105671

IUPAC(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone
SMILESC=CCn1cc(C(=C)C)c2cc(CC(=C)Cn3cc(C(C)=O)c4cc(C)ccc43)ccc21.CN1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C29H30N2O.C13H15ClF2N2O/c1-7-12-30-17-26(19(2)3)25-15-23(9-11-28(25)30)13-21(5)16-31-18-27(22(6)32)24-14-20(4)8-10-29(24)31;1-18-7-9(15)5-11(18)13(19)17-6-8-3-2-4-10(14)12(8)16/h7-11,14-15,17-18H,1-2,5,12-13,16H2,3-4,6H3;2-4,9,11H,5-7H2,1H3,(H,17,19)/t;9-,11+/m.1/s1
InChIKeyJVCVCMZCJJTEAG-DLYMHZGPSA-N
MW711.30 g/mol
LogP9.26
Rot. Bonds11

About (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone

(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone (PubChem CID 145105671) has the molecular formula C42H45ClF2N4O2 and a molecular weight of 711.30 g/mol. Its IUPAC name is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone
PubChem CID145105671
Molecular FormulaC42H45ClF2N4O2
Molecular Weight711.30 g/mol
Exact Mass710.32
IUPAC Name(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone
SMILESC=CCn1cc(C(=C)C)c2cc(CC(=C)Cn3cc(C(C)=O)c4cc(C)ccc43)ccc21.CN1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C29H30N2O.C13H15ClF2N2O/c1-7-12-30-17-26(19(2)3)25-15-23(9-11-28(25)30)13-21(5)16-31-18-27(22(6)32)24-14-20(4)8-10-29(24)31;1-18-7-9(15)5-11(18)13(19)17-6-8-3-2-4-10(14)12(8)16/h7-11,14-15,17-18H,1-2,5,12-13,16H2,3-4,6H3;2-4,9,11H,5-7H2,1H3,(H,17,19)/t;9-,11+/m.1/s1
InChIKeyJVCVCMZCJJTEAG-DLYMHZGPSA-N
XLogP9.26
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.30
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone with MolForge

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Related Compounds

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CID 46232500
2-(6-chloro-1-methylindol-3-yl)-2-oxo-N-(4-pyrrol-1-ylphenyl)acetamide
CID 49835113
(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768776
(2S)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768790
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-6-fluoro-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indole-3-carboxamide
CID 66576451
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CID 74220534
(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide
CID 90665970
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CID 974000

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone?
The IUPAC name of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone (CID 145105671) is (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone.
What is the SMILES notation for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone?
The canonical SMILES for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone is C=CCn1cc(C(=C)C)c2cc(CC(=C)Cn3cc(C(C)=O)c4cc(C)ccc43)ccc21.CN1C[C@H](F)C[C@H]1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone?
The InChIKey is JVCVCMZCJJTEAG-DLYMHZGPSA-N. The full InChI is InChI=1S/C29H30N2O.C13H15ClF2N2O/c1-7-12-30-17-26(19(2)3)25-15-23(9-11-28(25)30)13-21(5)16-31-18-27(22(6)32)24-14-20(4)8-10-29(24)31;1-18-7-9(15)5-11(18)13(19)17-6-8-3-2-4-10(14)12(8)16/h7-11,14-15,17-18H,1-2,5,12-13,16H2,3-4,6H3;2-4,9,11H,5-7H2,1H3,(H,17,19)/t;9-,11+/m.1/s1.
What are the key properties of (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone?
(2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone has a molecular weight of 711.30 g/mol, XLogP of 9.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide;1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone is sourced from PubChem (CID 145105671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).