cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

C22H22ClN3O3 — CID 164623838

IUPACcyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESO=C(NC1(c2ccc3c(n2)CCN3C(=O)OC2CC2)CCC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c23-15-4-2-14(3-5-15)20(27)25-22(11-1-12-22)19-9-8-18-17(24-19)10-13-26(18)21(28)29-16-6-7-16/h2-5,8-9,16H,1,6-7,10-13H2,(H,25,27)
InChIKeyARMXVNONAUSRRZ-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.21
Rot. Bonds4

About cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 164623838) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namecyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID164623838
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Namecyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
SMILESO=C(NC1(c2ccc3c(n2)CCN3C(=O)OC2CC2)CCC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c23-15-4-2-14(3-5-15)20(27)25-22(11-1-12-22)19-9-8-18-17(24-19)10-13-26(18)21(28)29-16-6-7-16/h2-5,8-9,16H,1,6-7,10-13H2,(H,25,27)
InChIKeyARMXVNONAUSRRZ-UHFFFAOYSA-N
XLogP4.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (CID 164623838) is cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is O=C(NC1(c2ccc3c(n2)CCN3C(=O)OC2CC2)CCC1)c1ccc(Cl)cc1.
What is the InChIKey of cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is ARMXVNONAUSRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-15-4-2-14(3-5-15)20(27)25-22(11-1-12-22)19-9-8-18-17(24-19)10-13-26(18)21(28)29-16-6-7-16/h2-5,8-9,16H,1,6-7,10-13H2,(H,25,27).
What are the key properties of cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?
cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 164623838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).