2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide

C31H27ClF2N4O5 — CID 163518113

IUPAC2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide
SMILESCc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)cn(Cc3ccccc3)c12
InChIInChI=1S/C31H27ClF2N4O5/c1-17-23(32)9-8-22-20(14-37(27(17)22)13-18-5-3-2-4-6-18)12-26-30(42)38(31(43)36-26)28(29(41)35-21(15-39)16-40)19-7-10-24(33)25(34)11-19/h2-12,14,21,28,39-40H,13,15-16H2,1H3,(H,35,41)(H,36,43)/b26-12-
InChIKeyDIMPOYNLDTWTRG-ZRGSRPPYSA-N
MW609.03 g/mol
LogP4.03
Rot. Bonds9

About 2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide

2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide (PubChem CID 163518113) has the molecular formula C31H27ClF2N4O5 and a molecular weight of 609.03 g/mol. Its IUPAC name is 2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide
PubChem CID163518113
Molecular FormulaC31H27ClF2N4O5
Molecular Weight609.03 g/mol
Exact Mass608.16
IUPAC Name2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide
SMILESCc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)cn(Cc3ccccc3)c12
InChIInChI=1S/C31H27ClF2N4O5/c1-17-23(32)9-8-22-20(14-37(27(17)22)13-18-5-3-2-4-6-18)12-26-30(42)38(31(43)36-26)28(29(41)35-21(15-39)16-40)19-7-10-24(33)25(34)11-19/h2-12,14,21,28,39-40H,13,15-16H2,1H3,(H,35,41)(H,36,43)/b26-12-
InChIKeyDIMPOYNLDTWTRG-ZRGSRPPYSA-N
XLogP4.03
TPSA123.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.03
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]indole-1-carboxamide
CID 68283888
3-[2-[(2S,4R)-2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-1-carboxamide
CID 68283987
(2S,4R)-1-N-(1-carbamoylindol-3-yl)-2-N-[[3-chloro-2-fluoro-5-(2-methoxyethylcarbamoyl)phenyl]methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 68284599
N-(3-chloro-4-fluorophenyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4567489
1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
CID 21100619
1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
CID 21100621
1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-(3-hydroxypyrrolidin-1-yl)ethane-1,2-dione
CID 21100624
1-[6-Chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1-methylindol-3-yl]-2-imidazolidin-1-ylethane-1,2-dione
CID 58592900
1-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
CID 58863512
1-[6-chloro-5-[4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethane-1,2-dione
CID 69074130
5-[2-[1-[[2-(6-Chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71185436
5-[2-[(1S)-1-[[2-(6-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71185438

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide?
The IUPAC name of 2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide (CID 163518113) is 2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide?
The canonical SMILES for 2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide is Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)cn(Cc3ccccc3)c12.
What is the InChIKey of 2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide?
The InChIKey is DIMPOYNLDTWTRG-ZRGSRPPYSA-N. The full InChI is InChI=1S/C31H27ClF2N4O5/c1-17-23(32)9-8-22-20(14-37(27(17)22)13-18-5-3-2-4-6-18)12-26-30(42)38(31(43)36-26)28(29(41)35-21(15-39)16-40)19-7-10-24(33)25(34)11-19/h2-12,14,21,28,39-40H,13,15-16H2,1H3,(H,35,41)(H,36,43)/b26-12-.
What are the key properties of 2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide?
2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide has a molecular weight of 609.03 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-[(1-benzyl-6-chloro-7-methylindol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)-N-(1,3-dihydroxypropan-2-yl)acetamide is sourced from PubChem (CID 163518113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).