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

C32H32Cl2FN3O4 — CID 118439640

IUPACethyl 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
SMILESCCOC(=O)CN1CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2Cc1cccc(OCC)c1
InChIInChI=1S/C32H32Cl2FN3O4/c1-3-41-21-8-5-7-19(15-21)17-38-26-13-14-37(18-27(39)42-4-2)30(26)28(22-9-6-10-24(34)29(22)35)32(38)23-12-11-20(33)16-25(23)36-31(32)40/h5-12,15-16,26,28,30H,3-4,13-14,17-18H2,1-2H3,(H,36,40)/t26-,28-,30+,32+/m0/s1
InChIKeyMLBUAFGYMBKIIH-WLMIUQNOSA-N
MW612.53 g/mol
LogP5.98
Rot. Bonds8

About 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

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 (PubChem CID 118439640) has the molecular formula C32H32Cl2FN3O4 and a molecular weight of 612.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID118439640
Molecular FormulaC32H32Cl2FN3O4
Molecular Weight612.53 g/mol
Exact Mass611.18
IUPAC Nameethyl 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
SMILESCCOC(=O)CN1CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2Cc1cccc(OCC)c1
InChIInChI=1S/C32H32Cl2FN3O4/c1-3-41-21-8-5-7-19(15-21)17-38-26-13-14-37(18-27(39)42-4-2)30(26)28(22-9-6-10-24(34)29(22)35)32(38)23-12-11-20(33)16-25(23)36-31(32)40/h5-12,15-16,26,28,30H,3-4,13-14,17-18H2,1-2H3,(H,36,40)/t26-,28-,30+,32+/m0/s1
InChIKeyMLBUAFGYMBKIIH-WLMIUQNOSA-N
XLogP5.98
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]spiro[1H-indole-3,2'-3a,5,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrole]-2,4'-dione
CID 118641415
4-[[(3R,3'R,3'aS,6'aR)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[2,3-c]pyrrole]-5'-yl]methyl]benzoic acid
CID 118636548
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
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-4'-methyl-5'-(morpholine-4-carbonyl)spiro[1H-indole-3,12'-8,9,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1,3,5,7-tetraene]-2-one
CID 129264151
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-[(3-ethoxyphenyl)methyl]-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-carboxamide;methane
CID 157416567
(3S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-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'-carboxamide
CID 129264245
(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
(3S,3'R,4'R,7'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-6'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,5'-9-oxa-1,6,17-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-10,12,14,16-tetraene]-14'-carboxylic acid
CID 138708434
(3S,10'S,11'S,14'S)-6-chloro-11'-(3-chloro-2-fluorophenyl)-13'-[(3-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-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'-carboxamide;methane
CID 158146353
(10S,11R,12S,14R)-6'-chloro-11-(3-chloro-2-fluorophenyl)-13-[(3-ethoxyphenyl)methyl]-N-hydroxy-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-carboxamide
CID 129271354
2-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-1'-[(3-ethoxyphenyl)methyl]-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]acetaldehyde;methane
CID 157146417

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CN1CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2Cc1cccc(OCC)c1.
What is the InChIKey of 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?
The InChIKey is MLBUAFGYMBKIIH-WLMIUQNOSA-N. The full InChI is InChI=1S/C32H32Cl2FN3O4/c1-3-41-21-8-5-7-19(15-21)17-38-26-13-14-37(18-27(39)42-4-2)30(26)28(22-9-6-10-24(34)29(22)35)32(38)23-12-11-20(33)16-25(23)36-31(32)40/h5-12,15-16,26,28,30H,3-4,13-14,17-18H2,1-2H3,(H,36,40)/t26-,28-,30+,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 612.53 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-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 is sourced from PubChem (CID 118439640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).