(3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

C29H24Cl2FN5O4 — CID 150447914

IUPAC(3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
SMILESCCOc1cc(OC)c(-c2nc3c(n2C(C)C)[C@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(F)cc(Cl)c2)C3=O)cn1
InChIInChI=1S/C29H24Cl2FN5O4/c1-5-41-23-12-22(40-4)19(13-33-23)26-35-24-25(36(26)14(2)3)29(20-7-6-15(30)10-21(20)34-28(29)39)37(27(24)38)18-9-16(31)8-17(32)11-18/h6-14H,5H2,1-4H3,(H,34,39)/t29-/m1/s1
InChIKeyHNEAJEKQBKPWLB-GDLZYMKVSA-N
MW596.45 g/mol
LogP6.24
Rot. Bonds6

About (3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

(3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 150447914) has the molecular formula C29H24Cl2FN5O4 and a molecular weight of 596.45 g/mol. Its IUPAC name is (3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

Molecular Properties

Compound Name(3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
PubChem CID150447914
Molecular FormulaC29H24Cl2FN5O4
Molecular Weight596.45 g/mol
Exact Mass595.12
IUPAC Name(3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
SMILESCCOc1cc(OC)c(-c2nc3c(n2C(C)C)[C@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(F)cc(Cl)c2)C3=O)cn1
InChIInChI=1S/C29H24Cl2FN5O4/c1-5-41-23-12-22(40-4)19(13-33-23)26-35-24-25(36(26)14(2)3)29(20-7-6-15(30)10-21(20)34-28(29)39)37(27(24)38)18-9-16(31)8-17(32)11-18/h6-14H,5H2,1-4H3,(H,34,39)/t29-/m1/s1
InChIKeyHNEAJEKQBKPWLB-GDLZYMKVSA-N
XLogP6.24
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.45
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide
CID 71679445
2-[4-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide
CID 86766938
2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetonitrile
CID 86766944
2-{5-[5-(5-Chloro-2-methyl-phenyl)-6-(4-cyano-phenyl)-1-isopropyl-4-oxo-1,4,5,6-tetrahydro-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-pyridin-3-yl}-N-methyl-acetamide
CID 86707777
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766855
2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-cyanophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]-N-methylacetamide
CID 86766951
ethyl 2-[5-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-6-methoxy-3-pyridinyl]acetate
CID 86766953
(3S)-6-chloro-2''-(3,4-difluorophenyl)-5''-(2,4-dimethoxypyrimidin-5-yl)-6''-(propan-2-yl)-1,2,3'',5''-tetrahydro-2''H-spiro[indole-3,1''-pyrrolo[3,4-c]pyrrole]-2,3''-dione
CID 139298734
(3S)-6-chloro-2''-(5-chloro-2-fluorophenyl)-5''-(4,6-dimethoxypyridin-3-yl)-6''-(propan-2-yl)-1,2,3'',5''-tetrahydro-2''H-spiro[indole-3,1''-pyrrolo[3,4-c]pyrrole]-2,3''-dione
CID 139298737
(3S)-6-chloro-2''-(5-chloro-2-fluorophenyl)-6''-(propan-2-yl)-5''-(2,4,6-trimethoxypyrimidin-5-yl)-1,2,3'',5''-tetrahydro-2''H-spiro[indole-3,1''-pyrrolo[3,4-c]pyrrole]-2,3''-dione
CID 139298739
(3S)-6-chloro-2''-(5-chloro-2,4-difluorophenyl)-5''-(2,4-dimethoxypyrimidin-5-yl)-6''-(propan-2-yl)-1,2,3'',5''-tetrahydro-2''H-spiro[indole-3,1''-pyrrolo[3,4-c]pyrrole]-2,3''-dione
CID 139298744
(3S)-6-chloro-2''-(3-chloro-4-fluorophenyl)-5''-(2,4-dimethoxypyrimidin-5-yl)-6''-(propan-2-yl)-1,2,3'',5''-tetrahydro-2''H-spiro[indole-3,1''-pyrrolo[3,4-c]pyrrole]-2,3''-dione
CID 139298749

Frequently Asked Questions

What is the IUPAC name of (3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
The IUPAC name of (3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 150447914) is (3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.
What is the SMILES notation for (3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
The canonical SMILES for (3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is CCOc1cc(OC)c(-c2nc3c(n2C(C)C)[C@]2(C(=O)Nc4cc(Cl)ccc42)N(c2cc(F)cc(Cl)c2)C3=O)cn1.
What is the InChIKey of (3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
The InChIKey is HNEAJEKQBKPWLB-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H24Cl2FN5O4/c1-5-41-23-12-22(40-4)19(13-33-23)26-35-24-25(36(26)14(2)3)29(20-7-6-15(30)10-21(20)34-28(29)39)37(27(24)38)18-9-16(31)8-17(32)11-18/h6-14H,5H2,1-4H3,(H,34,39)/t29-/m1/s1.
What are the key properties of (3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
(3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 596.45 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-chloro-5'-(3-chloro-5-fluorophenyl)-2'-(6-ethoxy-4-methoxy-3-pyridinyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 150447914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).