(3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione

C22H20Cl2N2O2S — CID 147682651

IUPAC(3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione
SMILESO=C1CC[C@@H]2[C@H]1[C@@H](c1cc(Cl)cs1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C22H20Cl2N2O2S/c23-12-3-4-14-15(7-12)25-21(28)22(14)20(18-8-13(24)10-29-18)19-16(5-6-17(19)27)26(22)9-11-1-2-11/h3-4,7-8,10-11,16,19-20H,1-2,5-6,9H2,(H,25,28)/t16-,19-,20-,22-/m1/s1
InChIKeyGPKNMFYDZNLBCZ-KREFBHGWSA-N
MW447.39 g/mol
LogP5.06
Rot. Bonds3

About (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione

(3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione (PubChem CID 147682651) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione.

Molecular Properties

Compound Name(3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione
PubChem CID147682651
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name(3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione
SMILESO=C1CC[C@@H]2[C@H]1[C@@H](c1cc(Cl)cs1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C22H20Cl2N2O2S/c23-12-3-4-14-15(7-12)25-21(28)22(14)20(18-8-13(24)10-29-18)19-16(5-6-17(19)27)26(22)9-11-1-2-11/h3-4,7-8,10-11,16,19-20H,1-2,5-6,9H2,(H,25,28)/t16-,19-,20-,22-/m1/s1
InChIKeyGPKNMFYDZNLBCZ-KREFBHGWSA-N
XLogP5.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione with MolForge

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Related Compounds

(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione
CID 147900086
(3S,3'R,3'aS,6'aR)-6-chloro-3'-(2-chloro-3-fluoro-4-pyridinyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole]-2,4'-dione
CID 118641409
(10S,11S,12S,14R)-6'-chloro-11-(5-chlorothiophen-2-yl)-13-(cyclopropylmethyl)-2'-oxospiro[1,8,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8-tetraene-12,3'-1H-indole]-5-carboxylic acid
CID 129029123
2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid
CID 118641446
methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-3-methoxybenzoate
CID 118636471
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
methyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]benzoate
CID 118636468
(3S,3'S,4'S,5'S)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-5'-(2-hydroxyethyl)-4'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 118439510
methyl 4-[(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]-3-aminobenzoate
CID 129029179
(3S,5'R)-6-chloro-5'-(3-chlorophenyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,6'-piperidine]-2,2'-dione;(3R,5'S)-6-chloro-5'-(3-chlorophenyl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,6'-piperidine]-2,2'-dione
CID 157263978
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
ethyl 2-[(3S,3'aS,6'S,6'aS)-6-chloro-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxospiro[1H-indole-3,5'-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole]-1'-yl]acetate
CID 118439620

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione?
The IUPAC name of (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione (CID 147682651) is (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione.
What is the SMILES notation for (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione?
The canonical SMILES for (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione is O=C1CC[C@@H]2[C@H]1[C@@H](c1cc(Cl)cs1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1.
What is the InChIKey of (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione?
The InChIKey is GPKNMFYDZNLBCZ-KREFBHGWSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c23-12-3-4-14-15(7-12)25-21(28)22(14)20(18-8-13(24)10-29-18)19-16(5-6-17(19)27)26(22)9-11-1-2-11/h3-4,7-8,10-11,16,19-20H,1-2,5-6,9H2,(H,25,28)/t16-,19-,20-,22-/m1/s1.
What are the key properties of (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione?
(3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione has a molecular weight of 447.39 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,3'aR,6'aR)-6-chloro-3'-(4-chlorothiophen-2-yl)-1'-(cyclopropylmethyl)spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-cyclopenta[b]pyrrole]-2,4'-dione is sourced from PubChem (CID 147682651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).