methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate

C36H29N5O5 — CID 10531810

IUPACmethyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cc3ccccc3o2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIInChI=1S/C36H29N5O5/c1-21-38-28-18-37-14-13-29(28)40(21)19-22-9-11-23(12-10-22)34(42)27-20-41(36(44)39(2)3)30-16-25(15-26(33(27)30)35(43)45-4)32-17-24-7-5-6-8-31(24)46-32/h5-18,20H,19H2,1-4H3
InChIKeyKSPKVHGLIXCPQV-UHFFFAOYSA-N
MW611.66 g/mol
LogP6.70
Rot. Bonds6

About methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate

methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (PubChem CID 10531810) has the molecular formula C36H29N5O5 and a molecular weight of 611.66 g/mol. Its IUPAC name is methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
PubChem CID10531810
Molecular FormulaC36H29N5O5
Molecular Weight611.66 g/mol
Exact Mass611.22
IUPAC Namemethyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cc(-c2cc3ccccc3o2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIInChI=1S/C36H29N5O5/c1-21-38-28-18-37-14-13-29(28)40(21)19-22-9-11-23(12-10-22)34(42)27-20-41(36(44)39(2)3)30-16-25(15-26(33(27)30)35(43)45-4)32-17-24-7-5-6-8-31(24)46-32/h5-18,20H,19H2,1-4H3
InChIKeyKSPKVHGLIXCPQV-UHFFFAOYSA-N
XLogP6.70
TPSA112.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The IUPAC name of methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (CID 10531810) is methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.
What is the SMILES notation for methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The canonical SMILES for methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is COC(=O)c1cc(-c2cc3ccccc3o2)cc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C.
What is the InChIKey of methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The InChIKey is KSPKVHGLIXCPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O5/c1-21-38-28-18-37-14-13-29(28)40(21)19-22-9-11-23(12-10-22)34(42)27-20-41(36(44)39(2)3)30-16-25(15-26(33(27)30)35(43)45-4)32-17-24-7-5-6-8-31(24)46-32/h5-18,20H,19H2,1-4H3.
What are the key properties of methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate has a molecular weight of 611.66 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-benzofuran-2-yl)-1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is sourced from PubChem (CID 10531810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).