2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone

C29H30ClN5O — CID 68760832

IUPAC2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(C(c1ccc(Cl)cc1)C1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1
InChIInChI=1S/C29H30ClN5O/c30-22-10-8-21(9-11-22)26(25-7-4-13-31-25)29(36)35-17-15-34(16-18-35)27-23-12-14-32-28(23)33-19-24(27)20-5-2-1-3-6-20/h1-3,5-6,8-12,14,19,25-26,31H,4,7,13,15-18H2,(H,32,33)
InChIKeyXLIWZHDTCOYRKH-UHFFFAOYSA-N
MW500.05 g/mol
LogP5.07
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone

2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone (PubChem CID 68760832) has the molecular formula C29H30ClN5O and a molecular weight of 500.05 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone
PubChem CID68760832
Molecular FormulaC29H30ClN5O
Molecular Weight500.05 g/mol
Exact Mass499.21
IUPAC Name2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(C(c1ccc(Cl)cc1)C1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1
InChIInChI=1S/C29H30ClN5O/c30-22-10-8-21(9-11-22)26(25-7-4-13-31-25)29(36)35-17-15-34(16-18-35)27-23-12-14-32-28(23)33-19-24(27)20-5-2-1-3-6-20/h1-3,5-6,8-12,14,19,25-26,31H,4,7,13,15-18H2,(H,32,33)
InChIKeyXLIWZHDTCOYRKH-UHFFFAOYSA-N
XLogP5.07
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.05
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 68761911
2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68783119
2-(4-chlorophenyl)-1-[4-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68779872
[(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone
CID 159419930
3-[4-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;dihydrochloride
CID 68784365
2-(4-chlorophenyl)-1-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 68781096
(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68782573
(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)propan-1-one
CID 174623019
1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 174623005
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 25170562
[1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid
CID 68759533
2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 68783106

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone (CID 68760832) is 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone is O=C(C(c1ccc(Cl)cc1)C1CCCN1)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The InChIKey is XLIWZHDTCOYRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O/c30-22-10-8-21(9-11-22)26(25-7-4-13-31-25)29(36)35-17-15-34(16-18-35)27-23-12-14-32-28(23)33-19-24(27)20-5-2-1-3-6-20/h1-3,5-6,8-12,14,19,25-26,31H,4,7,13,15-18H2,(H,32,33).
What are the key properties of 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone has a molecular weight of 500.05 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 68760832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).