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

C29H28N4O4 — CID 10720080

IUPACmethyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCCOCCn1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c(C(=O)OC)cccc21
InChIInChI=1S/C29H28N4O4/c1-4-37-15-14-32-18-23(27-22(29(35)36-3)6-5-7-26(27)32)28(34)21-10-8-20(9-11-21)17-33-19(2)31-24-16-30-13-12-25(24)33/h5-13,16,18H,4,14-15,17H2,1-3H3
InChIKeyZTDQUQMLLQRMHP-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.80
Rot. Bonds9

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

methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (PubChem CID 10720080) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
PubChem CID10720080
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Namemethyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCCOCCn1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c(C(=O)OC)cccc21
InChIInChI=1S/C29H28N4O4/c1-4-37-15-14-32-18-23(27-22(29(35)36-3)6-5-7-26(27)32)28(34)21-10-8-20(9-11-21)17-33-19(2)31-24-16-30-13-12-25(24)33/h5-13,16,18H,4,14-15,17H2,1-3H3
InChIKeyZTDQUQMLLQRMHP-UHFFFAOYSA-N
XLogP4.80
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The IUPAC name of methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (CID 10720080) is methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is CCOCCn1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c(C(=O)OC)cccc21.
What is the InChIKey of methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The InChIKey is ZTDQUQMLLQRMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-4-37-15-14-32-18-23(27-22(29(35)36-3)6-5-7-26(27)32)28(34)21-10-8-20(9-11-21)17-33-19(2)31-24-16-30-13-12-25(24)33/h5-13,16,18H,4,14-15,17H2,1-3H3.
What are the key properties of methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethoxyethyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is sourced from PubChem (CID 10720080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).