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

C26H21N5O4 — CID 10719057

IUPACmethyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(N)=O
InChIInChI=1S/C26H21N5O4/c1-15-29-20-12-28-11-10-21(20)30(15)13-16-6-8-17(9-7-16)24(32)19-14-31(26(27)34)22-5-3-4-18(23(19)22)25(33)35-2/h3-12,14H,13H2,1-2H3,(H2,27,34)
InChIKeyMCLRIKNCDVUKFZ-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.69
Rot. Bonds5

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

methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (PubChem CID 10719057) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
PubChem CID10719057
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Namemethyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(N)=O
InChIInChI=1S/C26H21N5O4/c1-15-29-20-12-28-11-10-21(20)30(15)13-16-6-8-17(9-7-16)24(32)19-14-31(26(27)34)22-5-3-4-18(23(19)22)25(33)35-2/h3-12,14H,13H2,1-2H3,(H2,27,34)
InChIKeyMCLRIKNCDVUKFZ-UHFFFAOYSA-N
XLogP3.69
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The IUPAC name of methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (CID 10719057) is methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(N)=O.
What is the InChIKey of methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The InChIKey is MCLRIKNCDVUKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-15-29-20-12-28-11-10-21(20)30(15)13-16-6-8-17(9-7-16)24(32)19-14-31(26(27)34)22-5-3-4-18(23(19)22)25(33)35-2/h3-12,14H,13H2,1-2H3,(H2,27,34).
What are the key properties of methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate has a molecular weight of 467.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-carbamoyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is sourced from PubChem (CID 10719057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).