(3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

C29H21Cl2F3N4O4 — CID 151596273

IUPAC(3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
SMILESCOc1cc(OC(F)(F)F)ccc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cccc(Cl)c1)C2=O
InChIInChI=1S/C29H21Cl2F3N4O4/c1-14(2)37-24-23(36-25(37)19-9-8-18(13-22(19)41-3)42-29(32,33)34)26(39)38(17-6-4-5-15(30)11-17)28(24)20-10-7-16(31)12-21(20)35-27(28)40/h4-14H,1-3H3,(H,35,40)/t28-/m0/s1
InChIKeyQJNIWLANJOMVEQ-NDEPHWFRSA-N
MW617.41 g/mol
LogP7.20
Rot. Bonds5

About (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

(3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 151596273) has the molecular formula C29H21Cl2F3N4O4 and a molecular weight of 617.41 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

Molecular Properties

Compound Name(3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
PubChem CID151596273
Molecular FormulaC29H21Cl2F3N4O4
Molecular Weight617.41 g/mol
Exact Mass616.09
IUPAC Name(3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
SMILESCOc1cc(OC(F)(F)F)ccc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cccc(Cl)c1)C2=O
InChIInChI=1S/C29H21Cl2F3N4O4/c1-14(2)37-24-23(36-25(37)19-9-8-18(13-22(19)41-3)42-29(32,33)34)26(39)38(17-6-4-5-15(30)11-17)28(24)20-10-7-16(31)12-21(20)35-27(28)40/h4-14H,1-3H3,(H,35,40)/t28-/m0/s1
InChIKeyQJNIWLANJOMVEQ-NDEPHWFRSA-N
XLogP7.20
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.41
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766851
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-fluoro-6-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766852
(4S)-4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 145989532
(4S)-4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71655944
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678260
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678432
2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N,N-dimethylacetamide
CID 71679598
methyl 2-[3-[5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]acetate
CID 71679602
3-[5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzamide
CID 71679763
3-[(4S)-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide
CID 71679934
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 78140228
3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide
CID 78147787

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
The IUPAC name of (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 151596273) is (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.
What is the SMILES notation for (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
The canonical SMILES for (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is COc1cc(OC(F)(F)F)ccc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cccc(Cl)c1)C2=O.
What is the InChIKey of (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
The InChIKey is QJNIWLANJOMVEQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H21Cl2F3N4O4/c1-14(2)37-24-23(36-25(37)19-9-8-18(13-22(19)41-3)42-29(32,33)34)26(39)38(17-6-4-5-15(30)11-17)28(24)20-10-7-16(31)12-21(20)35-27(28)40/h4-14H,1-3H3,(H,35,40)/t28-/m0/s1.
What are the key properties of (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
(3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 617.41 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-5'-(3-chlorophenyl)-2'-[2-methoxy-4-(trifluoromethoxy)phenyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 151596273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).