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

C36H34N6O2 — CID 146635219

IUPAC2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESCNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccn4C)cc3OC3CC3)cc12
InChIInChI=1S/C36H34N6O2/c1-37-36(43)30-21-39-35(42(22-24-9-5-3-6-10-24)23-25-11-7-4-8-12-25)33-29(30)20-31(40-33)28-16-13-26(34-38-17-18-41(34)2)19-32(28)44-27-14-15-27/h3-13,16-21,27,40H,14-15,22-23H2,1-2H3,(H,37,43)
InChIKeyGCZTVEZGDLQONZ-UHFFFAOYSA-N
MW582.71 g/mol
LogP6.74
Rot. Bonds10

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

2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (PubChem CID 146635219) has the molecular formula C36H34N6O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
PubChem CID146635219
Molecular FormulaC36H34N6O2
Molecular Weight582.71 g/mol
Exact Mass582.27
IUPAC Name2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
SMILESCNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccn4C)cc3OC3CC3)cc12
InChIInChI=1S/C36H34N6O2/c1-37-36(43)30-21-39-35(42(22-24-9-5-3-6-10-24)23-25-11-7-4-8-12-25)33-29(30)20-31(40-33)28-16-13-26(34-38-17-18-41(34)2)19-32(28)44-27-14-15-27/h3-13,16-21,27,40H,14-15,22-23H2,1-2H3,(H,37,43)
InChIKeyGCZTVEZGDLQONZ-UHFFFAOYSA-N
XLogP6.74
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The IUPAC name of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide (CID 146635219) is 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is CNC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3ccc(-c4nccn4C)cc3OC3CC3)cc12.
What is the InChIKey of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
The InChIKey is GCZTVEZGDLQONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O2/c1-37-36(43)30-21-39-35(42(22-24-9-5-3-6-10-24)23-25-11-7-4-8-12-25)33-29(30)20-31(40-33)28-16-13-26(34-38-17-18-41(34)2)19-32(28)44-27-14-15-27/h3-13,16-21,27,40H,14-15,22-23H2,1-2H3,(H,37,43).
What are the key properties of 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide?
2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyloxy-4-(1-methylimidazol-2-yl)phenyl]-7-(dibenzylamino)-N-methyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide is sourced from PubChem (CID 146635219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).