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

C29H27N5O4 — CID 10625500

IUPACethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIInChI=1S/C29H27N5O4/c1-5-38-28(36)21-7-6-8-25-26(21)22(17-34(25)29(37)32(3)4)27(35)20-11-9-19(10-12-20)16-33-18(2)31-23-15-30-14-13-24(23)33/h6-15,17H,5,16H2,1-4H3
InChIKeyZXXIWSPLQVBYMS-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.68
Rot. Bonds6

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

ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (PubChem CID 10625500) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
PubChem CID10625500
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Nameethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIInChI=1S/C29H27N5O4/c1-5-38-28(36)21-7-6-8-25-26(21)22(17-34(25)29(37)32(3)4)27(35)20-11-9-19(10-12-20)16-33-18(2)31-23-15-30-14-13-24(23)33/h6-15,17H,5,16H2,1-4H3
InChIKeyZXXIWSPLQVBYMS-UHFFFAOYSA-N
XLogP4.68
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The IUPAC name of ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (CID 10625500) is ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.
What is the SMILES notation for ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The canonical SMILES for ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is CCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C.
What is the InChIKey of ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The InChIKey is ZXXIWSPLQVBYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-5-38-28(36)21-7-6-8-25-26(21)22(17-34(25)29(37)32(3)4)27(35)20-11-9-19(10-12-20)16-33-18(2)31-23-15-30-14-13-24(23)33/h6-15,17H,5,16H2,1-4H3.
What are the key properties of ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate has a molecular weight of 509.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is sourced from PubChem (CID 10625500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).