dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate

C24H15Cl2N3O4 — CID 78092534

IUPACdimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c2c1-c1c[nH]c3ccc(Cl)c(c13)C21C=Nc2ccc(Cl)cc21
InChIInChI=1S/C24H15Cl2N3O4/c1-32-22(30)20-17-11-8-27-15-6-4-13(26)18(16(11)15)24(19(17)21(29-20)23(31)33-2)9-28-14-5-3-10(25)7-12(14)24/h3-9,27,29H,1-2H3
InChIKeyPIYWZXUZYMFZSK-UHFFFAOYSA-N
MW480.31 g/mol
LogP5.41
Rot. Bonds2

About dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate

dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate (PubChem CID 78092534) has the molecular formula C24H15Cl2N3O4 and a molecular weight of 480.31 g/mol. Its IUPAC name is dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate
PubChem CID78092534
Molecular FormulaC24H15Cl2N3O4
Molecular Weight480.31 g/mol
Exact Mass479.04
IUPAC Namedimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c2c1-c1c[nH]c3ccc(Cl)c(c13)C21C=Nc2ccc(Cl)cc21
InChIInChI=1S/C24H15Cl2N3O4/c1-32-22(30)20-17-11-8-27-15-6-4-13(26)18(16(11)15)24(19(17)21(29-20)23(31)33-2)9-28-14-5-3-10(25)7-12(14)24/h3-9,27,29H,1-2H3
InChIKeyPIYWZXUZYMFZSK-UHFFFAOYSA-N
XLogP5.41
TPSA96.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.31
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate with MolForge

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Related Compounds

Lynamicin B
CID 11271102
Lynamicin A
CID 11304789
Lynamicin D
CID 11329151
Lynamicin E
CID 11155093
3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
CID 146350069
CID 146315785
CID 146315785
Lycogarubin C
CID 11037060
Spiroindimicin B
CID 60166298
Spiroindimicin C
CID 60166299
Dichlorochromopyrrolate
CID 45266842
methyl 3-[5-chloro-3-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxo-1H-indol-3-yl]-1H-indole-5-carboxylate
CID 70685221
Lynamicin F
CID 118711964

Frequently Asked Questions

What is the IUPAC name of dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate?
The IUPAC name of dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate (CID 78092534) is dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate?
The canonical SMILES for dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c2c1-c1c[nH]c3ccc(Cl)c(c13)C21C=Nc2ccc(Cl)cc21.
What is the InChIKey of dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate?
The InChIKey is PIYWZXUZYMFZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N3O4/c1-32-22(30)20-17-11-8-27-15-6-4-13(26)18(16(11)15)24(19(17)21(29-20)23(31)33-2)9-28-14-5-3-10(25)7-12(14)24/h3-9,27,29H,1-2H3.
What are the key properties of dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate?
dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate has a molecular weight of 480.31 g/mol, XLogP of 5.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5',9-dichlorospiro[4,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-1(14),2,5,8,10,12(15)-hexaene-7,3'-indole]-3,5-dicarboxylate is sourced from PubChem (CID 78092534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).