(3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

C31H27Cl2N5O3 — CID 156656566

IUPAC(3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
SMILESCOc1cc(C2CC2)ccc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)cnc1C)C2=O
InChIInChI=1S/C31H27Cl2N5O3/c1-15(2)37-27-26(36-28(37)21-9-7-18(17-5-6-17)11-25(21)41-4)29(39)38(24-13-20(33)14-34-16(24)3)31(27)22-10-8-19(32)12-23(22)35-30(31)40/h7-15,17H,5-6H2,1-4H3,(H,35,40)/t31-/m0/s1
InChIKeyQILNPQKTEPYPDD-HKBQPEDESA-N
MW588.50 g/mol
LogP6.88
Rot. Bonds5

About (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione

(3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (PubChem CID 156656566) has the molecular formula C31H27Cl2N5O3 and a molecular weight of 588.50 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione.

Molecular Properties

Compound Name(3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
PubChem CID156656566
Molecular FormulaC31H27Cl2N5O3
Molecular Weight588.50 g/mol
Exact Mass587.15
IUPAC Name(3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione
SMILESCOc1cc(C2CC2)ccc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)cnc1C)C2=O
InChIInChI=1S/C31H27Cl2N5O3/c1-15(2)37-27-26(36-28(37)21-9-7-18(17-5-6-17)11-25(21)41-4)29(39)38(24-13-20(33)14-34-16(24)3)31(27)22-10-8-19(32)12-23(22)35-30(31)40/h7-15,17H,5-6H2,1-4H3,(H,35,40)/t31-/m0/s1
InChIKeyQILNPQKTEPYPDD-HKBQPEDESA-N
XLogP6.88
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione with MolForge

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Related Compounds

2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678773
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
4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-3-methoxybenzonitrile
CID 86766865
4-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-3-methoxy-N,N-dimethylbenzamide
CID 86766903
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
4-[5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 86766946
2-[3-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxyphenyl]-N-methylacetamide
CID 86766955
4-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-3-methoxy-N-propan-2-ylbenzamide
CID 86766992
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methyl-3-pyridinyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766999
4-[(4S)-5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 86767016
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

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
The IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione (CID 156656566) is (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-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'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
The canonical SMILES for (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is COc1cc(C2CC2)ccc1-c1nc2c(n1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)cnc1C)C2=O.
What is the InChIKey of (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
The InChIKey is QILNPQKTEPYPDD-HKBQPEDESA-N. The full InChI is InChI=1S/C31H27Cl2N5O3/c1-15(2)37-27-26(36-28(37)21-9-7-18(17-5-6-17)11-25(21)41-4)29(39)38(24-13-20(33)14-34-16(24)3)31(27)22-10-8-19(32)12-23(22)35-30(31)40/h7-15,17H,5-6H2,1-4H3,(H,35,40)/t31-/m0/s1.
What are the key properties of (3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione?
(3S)-6-chloro-5'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione has a molecular weight of 588.50 g/mol, XLogP of 6.88, 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'-(5-chloro-2-methyl-3-pyridinyl)-2'-(4-cyclopropyl-2-methoxyphenyl)-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-d]imidazole]-2,6'-dione is sourced from PubChem (CID 156656566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).