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

C27H29Cl2N3O3 — CID 118439620

IUPACethyl 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
SMILESCCOC(=O)CN1CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C27H29Cl2N3O3/c1-2-35-23(33)15-31-11-10-22-25(31)24(17-4-3-5-18(28)12-17)27(32(22)14-16-6-7-16)20-9-8-19(29)13-21(20)30-26(27)34/h3-5,8-9,12-13,16,22,24-25H,2,6-7,10-11,14-15H2,1H3,(H,30,34)/t22-,24-,25+,27+/m0/s1
InChIKeyJXQXFAZTMNPQFH-ZFOJSEFRSA-N
MW514.45 g/mol
LogP4.66
Rot. Bonds6

About 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

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 (PubChem CID 118439620) has the molecular formula C27H29Cl2N3O3 and a molecular weight of 514.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID118439620
Molecular FormulaC27H29Cl2N3O3
Molecular Weight514.45 g/mol
Exact Mass513.16
IUPAC Nameethyl 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
SMILESCCOC(=O)CN1CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1
InChIInChI=1S/C27H29Cl2N3O3/c1-2-35-23(33)15-31-11-10-22-25(31)24(17-4-3-5-18(28)12-17)27(32(22)14-16-6-7-16)20-9-8-19(29)13-21(20)30-26(27)34/h3-5,8-9,12-13,16,22,24-25H,2,6-7,10-11,14-15H2,1H3,(H,30,34)/t22-,24-,25+,27+/m0/s1
InChIKeyJXQXFAZTMNPQFH-ZFOJSEFRSA-N
XLogP4.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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
(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
ethyl 4-[(1R)-2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]-1-hydroxyethyl]-3-methoxybenzoate
CID 118439530
ethyl 4-[(3S,3'R,3'aS,7'aS)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridine]-5'-yl]-2-methyl-3-nitrobenzoate;methane
CID 161485262
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
(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
2-[(3R,3'R,5'R)-6-chloro-5'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,2'-dioxospiro[1H-indole-3,6'-piperidine]-3'-yl]acetic acid
CID 67999286
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN1CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1.
What is the InChIKey of 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?
The InChIKey is JXQXFAZTMNPQFH-ZFOJSEFRSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3/c1-2-35-23(33)15-31-11-10-22-25(31)24(17-4-3-5-18(28)12-17)27(32(22)14-16-6-7-16)20-9-8-19(29)13-21(20)30-26(27)34/h3-5,8-9,12-13,16,22,24-25H,2,6-7,10-11,14-15H2,1H3,(H,30,34)/t22-,24-,25+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 514.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118439620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).