methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

C36H33N5O3 — CID 146635218

IUPACmethyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccn4C)cc3OC3CC3)cc12
InChIInChI=1S/C36H33N5O3/c1-40-18-17-37-34(40)26-13-16-28(32(19-26)44-27-14-15-27)31-20-29-30(36(42)43-2)21-38-35(33(29)39-31)41(22-24-9-5-3-6-10-24)23-25-11-7-4-8-12-25/h3-13,16-21,27,39H,14-15,22-23H2,1-2H3
InChIKeyMCVLRIUMJWHTTG-UHFFFAOYSA-N
MW583.69 g/mol
LogP7.16
Rot. Bonds10

About methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635218) has the molecular formula C36H33N5O3 and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635218
Molecular FormulaC36H33N5O3
Molecular Weight583.69 g/mol
Exact Mass583.26
IUPAC Namemethyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccn4C)cc3OC3CC3)cc12
InChIInChI=1S/C36H33N5O3/c1-40-18-17-37-34(40)26-13-16-28(32(19-26)44-27-14-15-27)31-20-29-30(36(42)43-2)21-38-35(33(29)39-31)41(22-24-9-5-3-6-10-24)23-25-11-7-4-8-12-25/h3-13,16-21,27,39H,14-15,22-23H2,1-2H3
InChIKeyMCVLRIUMJWHTTG-UHFFFAOYSA-N
XLogP7.16
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635218) is methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccn4C)cc3OC3CC3)cc12.
What is the InChIKey of methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is MCVLRIUMJWHTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O3/c1-40-18-17-37-34(40)26-13-16-28(32(19-26)44-27-14-15-27)31-20-29-30(36(42)43-2)21-38-35(33(29)39-31)41(22-24-9-5-3-6-10-24)23-25-11-7-4-8-12-25/h3-13,16-21,27,39H,14-15,22-23H2,1-2H3.
What are the key properties of methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).