methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C26H32N4O4 — CID 26222512

IUPACmethyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NC3CCCCC3)cnc21
InChIInChI=1S/C26H32N4O4/c1-33-14-13-30-24(26(32)34-2)23(29-22(31)15-18-9-5-3-6-10-18)21-16-20(17-27-25(21)30)28-19-11-7-4-8-12-19/h3,5-6,9-10,16-17,19,28H,4,7-8,11-15H2,1-2H3,(H,29,31)
InChIKeyFTEWWVIKFCERHH-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.40
Rot. Bonds9

About methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26222512) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26222512
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Namemethyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NC3CCCCC3)cnc21
InChIInChI=1S/C26H32N4O4/c1-33-14-13-30-24(26(32)34-2)23(29-22(31)15-18-9-5-3-6-10-18)21-16-20(17-27-25(21)30)28-19-11-7-4-8-12-19/h3,5-6,9-10,16-17,19,28H,4,7-8,11-15H2,1-2H3,(H,29,31)
InChIKeyFTEWWVIKFCERHH-UHFFFAOYSA-N
XLogP4.40
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26222512) is methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NC3CCCCC3)cnc21.
What is the InChIKey of methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FTEWWVIKFCERHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-33-14-13-30-24(26(32)34-2)23(29-22(31)15-18-9-5-3-6-10-18)21-16-20(17-27-25(21)30)28-19-11-7-4-8-12-19/h3,5-6,9-10,16-17,19,28H,4,7-8,11-15H2,1-2H3,(H,29,31).
What are the key properties of methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexylamino)-1-(2-methoxyethyl)-3-[(2-phenylacetyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26222512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).