dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate

C27H22N4O5 — CID 10672429

IUPACdimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c2c(C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)c[nH]c12
InChIInChI=1S/C27H22N4O5/c1-15-30-21-13-28-11-10-22(21)31(15)14-16-4-6-17(7-5-16)25(32)20-12-29-24-19(27(34)36-3)9-8-18(23(20)24)26(33)35-2/h4-13,29H,14H2,1-3H3
InChIKeyZNHBKGCJMBDLGW-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.07
Rot. Bonds6

About dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate

dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate (PubChem CID 10672429) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate
PubChem CID10672429
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Namedimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c2c(C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)c[nH]c12
InChIInChI=1S/C27H22N4O5/c1-15-30-21-13-28-11-10-22(21)31(15)14-16-4-6-17(7-5-16)25(32)20-12-29-24-19(27(34)36-3)9-8-18(23(20)24)26(33)35-2/h4-13,29H,14H2,1-3H3
InChIKeyZNHBKGCJMBDLGW-UHFFFAOYSA-N
XLogP4.07
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate (CID 10672429) is dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c2c(C(=O)c3ccc(Cn4c(C)nc5cnccc54)cc3)c[nH]c12.
What is the InChIKey of dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate?
The InChIKey is ZNHBKGCJMBDLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-15-30-21-13-28-11-10-22(21)31(15)14-16-4-6-17(7-5-16)25(32)20-12-29-24-19(27(34)36-3)9-8-18(23(20)24)26(33)35-2/h4-13,29H,14H2,1-3H3.
What are the key properties of dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate?
dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate has a molecular weight of 482.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1H-indole-4,7-dicarboxylate is sourced from PubChem (CID 10672429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).