methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate

C28H27Cl2FN4O4S — CID 71213967

IUPACmethyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCC1=CNC([C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3c[nH]c4ccccc34)cc2Cl)S1
InChIInChI=1S/C28H27Cl2FN4O4S/c1-39-26(37)7-6-17-12-33-28(40-17)24-10-16(31)14-35(24)25(36)9-15-8-21(30)23(11-20(15)29)34-27(38)19-13-32-22-5-3-2-4-18(19)22/h2-5,8,11-13,16,24,28,32-33H,6-7,9-10,14H2,1H3,(H,34,38)/t16-,24-,28?/m0/s1
InChIKeyFUYJAYYJFVOXFW-USWKEUMISA-N
MW605.52 g/mol
LogP5.67
Rot. Bonds8

About methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate (PubChem CID 71213967) has the molecular formula C28H27Cl2FN4O4S and a molecular weight of 605.52 g/mol. Its IUPAC name is methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate
PubChem CID71213967
Molecular FormulaC28H27Cl2FN4O4S
Molecular Weight605.52 g/mol
Exact Mass604.11
IUPAC Namemethyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCC1=CNC([C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3c[nH]c4ccccc34)cc2Cl)S1
InChIInChI=1S/C28H27Cl2FN4O4S/c1-39-26(37)7-6-17-12-33-28(40-17)24-10-16(31)14-35(24)25(36)9-15-8-21(30)23(11-20(15)29)34-27(38)19-13-32-22-5-3-2-4-18(19)22/h2-5,8,11-13,16,24,28,32-33H,6-7,9-10,14H2,1H3,(H,34,38)/t16-,24-,28?/m0/s1
InChIKeyFUYJAYYJFVOXFW-USWKEUMISA-N
XLogP5.67
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate with MolForge

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Related Compounds

methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778568
methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoate
CID 58778662
4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 24748376
methyl 3-[2-[(2S,3S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-3-ethoxypyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
CID 58984971
N-(2,3-dichlorophenyl)-1H-indole-3-carboxamide
CID 43399264
methyl 3-[2-[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[methoxy(methyl)amino]pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
CID 58984832
N-(2-methoxy-4-methylphenyl)-1H-indole-3-carboxamide
CID 60933429
N-(3,5-dimethylphenyl)-1H-indole-3-carboxamide
CID 43399253
methyl 2-(1H-indole-3-carbonylamino)acetate
CID 43406378
4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 142151604
methyl 3-[2-[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]propanoate
CID 58985038
N-(2-bromo-3-chlorophenyl)-1H-indole-3-carboxamide
CID 103479873

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate (CID 71213967) is methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate is COC(=O)CCC1=CNC([C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)c3c[nH]c4ccccc34)cc2Cl)S1.
What is the InChIKey of methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate?
The InChIKey is FUYJAYYJFVOXFW-USWKEUMISA-N. The full InChI is InChI=1S/C28H27Cl2FN4O4S/c1-39-26(37)7-6-17-12-33-28(40-17)24-10-16(31)14-35(24)25(36)9-15-8-21(30)23(11-20(15)29)34-27(38)19-13-32-22-5-3-2-4-18(19)22/h2-5,8,11-13,16,24,28,32-33H,6-7,9-10,14H2,1H3,(H,34,38)/t16-,24-,28?/m0/s1.
What are the key properties of methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate has a molecular weight of 605.52 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]-2,3-dihydro-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 71213967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).