ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate

C29H30Cl2FN3O5 — CID 134953128

IUPACditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate
SMILESC[C@H]1C=C2c3cc(F)c(Cl)cc3N[C@H]2[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Cl)cc32)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H30Cl2FN3O5/c1-14-10-17-16-12-20(32)19(31)13-21(16)33-23(17)29(35(14)26(38)40-28(5,6)7)18-11-15(30)8-9-22(18)34(24(29)36)25(37)39-27(2,3)4/h8-14,23,33H,1-7H3/t14-,23+,29+/m0/s1
InChIKeyVNDOCOHERHUHID-PXWRBDEWSA-N
MW590.48 g/mol
LogP7.13
Rot. Bonds

About ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate

ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate (PubChem CID 134953128) has the molecular formula C29H30Cl2FN3O5 and a molecular weight of 590.48 g/mol. Its IUPAC name is ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate
PubChem CID134953128
Molecular FormulaC29H30Cl2FN3O5
Molecular Weight590.48 g/mol
Exact Mass589.15
IUPAC Nameditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate
SMILESC[C@H]1C=C2c3cc(F)c(Cl)cc3N[C@H]2[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Cl)cc32)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H30Cl2FN3O5/c1-14-10-17-16-12-20(32)19(31)13-21(16)33-23(17)29(35(14)26(38)40-28(5,6)7)18-11-15(30)8-9-22(18)34(24(29)36)25(37)39-27(2,3)4/h8-14,23,33H,1-7H3/t14-,23+,29+/m0/s1
InChIKeyVNDOCOHERHUHID-PXWRBDEWSA-N
XLogP7.13
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate?
The IUPAC name of ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate (CID 134953128) is ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate?
The canonical SMILES for ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate is C[C@H]1C=C2c3cc(F)c(Cl)cc3N[C@H]2[C@]2(C(=O)N(C(=O)OC(C)(C)C)c3ccc(Cl)cc32)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate?
The InChIKey is VNDOCOHERHUHID-PXWRBDEWSA-N. The full InChI is InChI=1S/C29H30Cl2FN3O5/c1-14-10-17-16-12-20(32)19(31)13-21(16)33-23(17)29(35(14)26(38)40-28(5,6)7)18-11-15(30)8-9-22(18)34(24(29)36)25(37)39-27(2,3)4/h8-14,23,33H,1-7H3/t14-,23+,29+/m0/s1.
What are the key properties of ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate?
ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate has a molecular weight of 590.48 g/mol, XLogP of 7.13, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1R,3S,9aR)-5',7-dichloro-6-fluoro-3-methyl-2'-oxospiro[9,9a-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-1',2-dicarboxylate is sourced from PubChem (CID 134953128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).