(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C26H22Cl2N4O3 — CID 118555857

IUPAC(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1C[C@@H]2CN(C(=O)c3cc4c(cn3)[nH]c3ccccc34)C[C@@H]2C1
InChIInChI=1S/C26H22Cl2N4O3/c27-18-5-15(6-19(28)7-18)14-35-26(34)32-12-16-10-31(11-17(16)13-32)25(33)23-8-21-20-3-1-2-4-22(20)30-24(21)9-29-23/h1-9,16-17,30H,10-14H2/t16-,17+
InChIKeyRSEBXUZVZKWAFT-CALCHBBNSA-N
MW509.39 g/mol
LogP5.36
Rot. Bonds3

About (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 118555857) has the molecular formula C26H22Cl2N4O3 and a molecular weight of 509.39 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID118555857
Molecular FormulaC26H22Cl2N4O3
Molecular Weight509.39 g/mol
Exact Mass508.11
IUPAC Name(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1cc(Cl)cc(Cl)c1)N1C[C@@H]2CN(C(=O)c3cc4c(cn3)[nH]c3ccccc34)C[C@@H]2C1
InChIInChI=1S/C26H22Cl2N4O3/c27-18-5-15(6-19(28)7-18)14-35-26(34)32-12-16-10-31(11-17(16)13-32)25(33)23-8-21-20-3-1-2-4-22(20)30-24(21)9-29-23/h1-9,16-17,30H,10-14H2/t16-,17+
InChIKeyRSEBXUZVZKWAFT-CALCHBBNSA-N
XLogP5.36
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 118555857) is (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OCc1cc(Cl)cc(Cl)c1)N1C[C@@H]2CN(C(=O)c3cc4c(cn3)[nH]c3ccccc34)C[C@@H]2C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is RSEBXUZVZKWAFT-CALCHBBNSA-N. The full InChI is InChI=1S/C26H22Cl2N4O3/c27-18-5-15(6-19(28)7-18)14-35-26(34)32-12-16-10-31(11-17(16)13-32)25(33)23-8-21-20-3-1-2-4-22(20)30-24(21)9-29-23/h1-9,16-17,30H,10-14H2/t16-,17+.
What are the key properties of (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 509.39 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl (3aS,6aR)-2-(9H-pyrido[3,4-b]indole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118555857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).