(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one

C26H26Cl2FN3O3 — CID 118439667

IUPAC(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one
SMILESO=C(CCO)N1CC[C@H]2C1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C26H26Cl2FN3O3/c27-15-6-7-17-19(12-15)30-25(35)26(17)22(16-2-1-3-18(28)23(16)29)24-20(32(26)13-14-4-5-14)8-10-31(24)21(34)9-11-33/h1-3,6-7,12,14,20,22,24,33H,4-5,8-11,13H2,(H,30,35)/t20-,22-,24?,26+/m0/s1
InChIKeyUGVOMQNSSVIZGB-VOCFJPFXSA-N
MW518.42 g/mol
LogP4.14
Rot. Bonds5

About (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one

(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one (PubChem CID 118439667) has the molecular formula C26H26Cl2FN3O3 and a molecular weight of 518.42 g/mol. Its IUPAC name is (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one.

Molecular Properties

Compound Name(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one
PubChem CID118439667
Molecular FormulaC26H26Cl2FN3O3
Molecular Weight518.42 g/mol
Exact Mass517.13
IUPAC Name(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one
SMILESO=C(CCO)N1CC[C@H]2C1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C26H26Cl2FN3O3/c27-15-6-7-17-19(12-15)30-25(35)26(17)22(16-2-1-3-18(28)23(16)29)24-20(32(26)13-14-4-5-14)8-10-31(24)21(34)9-11-33/h1-3,6-7,12,14,20,22,24,33H,4-5,8-11,13H2,(H,30,35)/t20-,22-,24?,26+/m0/s1
InChIKeyUGVOMQNSSVIZGB-VOCFJPFXSA-N
XLogP4.14
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one with MolForge

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Related Compounds

(2S,3S,4S,6S)-6'-chloro-3-(3-chloro-2-fluorophenyl)-5-(cyclopropylmethyl)-2'-oxospiro[1,5,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-9,11,13,15-tetraene-4,3'-1H-indole]-13-carboxylic acid
CID 129028946
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264131
4-[(3S,3'S,3'aS,5'S,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,2'-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[3,2-b]pyridine]-5'-yl]benzoic acid
CID 118439594
(2'S,3S,3'S,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,4'-9-oxa-1,5,17-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-10,12,14,16-tetraene]-13'-carboxylic acid
CID 130376480
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-4'-methyl-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264244
ethyl 2-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]acetate
CID 118439640
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-(cyclopropylmethyl)-6'-methoxy-2-oxospiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-5'-carboxylic acid
CID 129264142
(3S,3'S,4'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclohexylmethyl)-5'-(hydroxymethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130376372
(3S,3'S,4'S,5'R)-4'-amino-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-5'-[(1S)-1-hydroxyethyl]spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 130381341
methyl 4-[(2R,3aS,5S,6S,6aS)-6'-chloro-6-(3-chloro-2-fluorophenyl)-4-(cyclopropylmethyl)-2'-oxospiro[1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrole-5,3'-1H-indole]-2-yl]benzoate
CID 162651173
2-[[(3R,3'aR,6'R,6'aR)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]methyl]cyclopropane-1-carboxylic acid
CID 118439650
(2'S,3S,3'R,6'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(cyclopropylmethyl)-N-(2-hydroxyethyl)-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxamide
CID 129028478

Frequently Asked Questions

What is the IUPAC name of (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one?
The IUPAC name of (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one (CID 118439667) is (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one.
What is the SMILES notation for (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one?
The canonical SMILES for (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one is O=C(CCO)N1CC[C@H]2C1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1.
What is the InChIKey of (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one?
The InChIKey is UGVOMQNSSVIZGB-VOCFJPFXSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O3/c27-15-6-7-17-19(12-15)30-25(35)26(17)22(16-2-1-3-18(28)23(16)29)24-20(32(26)13-14-4-5-14)8-10-31(24)21(34)9-11-33/h1-3,6-7,12,14,20,22,24,33H,4-5,8-11,13H2,(H,30,35)/t20-,22-,24?,26+/m0/s1.
What are the key properties of (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one?
(3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one has a molecular weight of 518.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aS,6'S)-6-chloro-6'-(3-chloro-2-fluorophenyl)-4'-(cyclopropylmethyl)-1'-(3-hydroxypropanoyl)spiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-2-one is sourced from PubChem (CID 118439667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).