dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate

C24H17Cl2N3O4 — CID 11329151

IUPACdimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ccc(Cl)cc23)c1-c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C24H17Cl2N3O4/c1-32-23(30)21-19(15-9-27-17-5-3-11(25)7-13(15)17)20(22(29-21)24(31)33-2)16-10-28-18-6-4-12(26)8-14(16)18/h3-10,27-29H,1-2H3
InChIKeyYYBKJQDTRQASSS-UHFFFAOYSA-N
MW482.32 g/mol
LogP6.19
Rot. Bonds4

About dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate

dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (PubChem CID 11329151) has the molecular formula C24H17Cl2N3O4 and a molecular weight of 482.32 g/mol. Its IUPAC name is dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
PubChem CID11329151
Molecular FormulaC24H17Cl2N3O4
Molecular Weight482.32 g/mol
Exact Mass481.06
IUPAC Namedimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ccc(Cl)cc23)c1-c1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C24H17Cl2N3O4/c1-32-23(30)21-19(15-9-27-17-5-3-11(25)7-13(15)17)20(22(29-21)24(31)33-2)16-10-28-18-6-4-12(26)8-14(16)18/h3-10,27-29H,1-2H3
InChIKeyYYBKJQDTRQASSS-UHFFFAOYSA-N
XLogP6.19
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.32
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Chromopyrrolic acid
CID 11326613
Lynamicin B
CID 11271102
Lycogarubin B
CID 11441783
ethyl 5-chloro-3-phenyl-1H-indole-2-carboxylate
CID 737953
Lynamicin A
CID 11304789
Protodeoxyviolaceinate
CID 90657759
3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid
CID 25246329
methyl 4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 12795669
ethyl 5-chloro-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate
CID 70682287
ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate
CID 91666639
Lycogarubin C
CID 11037060
Lynamicin E
CID 11155093

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate (CID 11329151) is dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ccc(Cl)cc23)c1-c1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is YYBKJQDTRQASSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N3O4/c1-32-23(30)21-19(15-9-27-17-5-3-11(25)7-13(15)17)20(22(29-21)24(31)33-2)16-10-28-18-6-4-12(26)8-14(16)18/h3-10,27-29H,1-2H3.
What are the key properties of dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate?
dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 482.32 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 11329151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).