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

C29H27N5O5 — CID 10815934

IUPACmethyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(OC)c1)cn2C(=O)N(C)C
InChIInChI=1S/C29H27N5O5/c1-17-31-22-14-30-12-11-23(22)33(17)15-19-10-9-18(13-25(19)38-4)27(35)21-16-34(29(37)32(2)3)24-8-6-7-20(26(21)24)28(36)39-5/h6-14,16H,15H2,1-5H3
InChIKeyOBKCUBAHCAYDFP-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.30
Rot. Bonds6

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

methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (PubChem CID 10815934) has the molecular formula C29H27N5O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
PubChem CID10815934
Molecular FormulaC29H27N5O5
Molecular Weight525.57 g/mol
Exact Mass525.20
IUPAC Namemethyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(OC)c1)cn2C(=O)N(C)C
InChIInChI=1S/C29H27N5O5/c1-17-31-22-14-30-12-11-23(22)33(17)15-19-10-9-18(13-25(19)38-4)27(35)21-16-34(29(37)32(2)3)24-8-6-7-20(26(21)24)28(36)39-5/h6-14,16H,15H2,1-5H3
InChIKeyOBKCUBAHCAYDFP-UHFFFAOYSA-N
XLogP4.30
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (CID 10815934) is methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(OC)c1)cn2C(=O)N(C)C.
What is the InChIKey of methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The InChIKey is OBKCUBAHCAYDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5/c1-17-31-22-14-30-12-11-23(22)33(17)15-19-10-9-18(13-25(19)38-4)27(35)21-16-34(29(37)32(2)3)24-8-6-7-20(26(21)24)28(36)39-5/h6-14,16H,15H2,1-5H3.
What are the key properties of methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate has a molecular weight of 525.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(dimethylcarbamoyl)-3-[3-methoxy-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is sourced from PubChem (CID 10815934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).