2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one

C28H30ClN5O — CID 59627018

IUPAC2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1c[nH]c2ncc(-c3ccccc3)c(N3CCN(C(=O)C(CN)Cc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C28H30ClN5O/c1-19-17-31-27-25(19)26(24(18-32-27)21-5-3-2-4-6-21)33-11-13-34(14-12-33)28(35)22(16-30)15-20-7-9-23(29)10-8-20/h2-10,17-18,22H,11-16,30H2,1H3,(H,31,32)
InChIKeyQMMJHYKEBAAUAC-UHFFFAOYSA-N
MW488.04 g/mol
LogP4.66
Rot. Bonds6

About 2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one

2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 59627018) has the molecular formula C28H30ClN5O and a molecular weight of 488.04 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID59627018
Molecular FormulaC28H30ClN5O
Molecular Weight488.04 g/mol
Exact Mass487.21
IUPAC Name2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1c[nH]c2ncc(-c3ccccc3)c(N3CCN(C(=O)C(CN)Cc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C28H30ClN5O/c1-19-17-31-27-25(19)26(24(18-32-27)21-5-3-2-4-6-21)33-11-13-34(14-12-33)28(35)22(16-30)15-20-7-9-23(29)10-8-20/h2-10,17-18,22H,11-16,30H2,1H3,(H,31,32)
InChIKeyQMMJHYKEBAAUAC-UHFFFAOYSA-N
XLogP4.66
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.04
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 68762559
[4-(4-chlorophenyl)-5-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-5-oxopentan-2-yl]-methylcarbamic acid
CID 68763171
(2R)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52947428
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-(3-methoxy-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68764132
2-amino-3-(4-chlorophenyl)-1-[4-(5-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 67547556
[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
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52943963
2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 68760832
tert-butyl N-[2-oxo-2-[4-[5-phenyl-3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]ethyl]carbamate
CID 68764076
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
tert-butyl N-[2-(4-chlorophenyl)-3-oxo-3-[4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]propyl]-N-propan-2-ylcarbamate
CID 68764798

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (CID 59627018) is 2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one is Cc1c[nH]c2ncc(-c3ccccc3)c(N3CCN(C(=O)C(CN)Cc4ccc(Cl)cc4)CC3)c12.
What is the InChIKey of 2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is QMMJHYKEBAAUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O/c1-19-17-31-27-25(19)26(24(18-32-27)21-5-3-2-4-6-21)33-11-13-34(14-12-33)28(35)22(16-30)15-20-7-9-23(29)10-8-20/h2-10,17-18,22H,11-16,30H2,1H3,(H,31,32).
What are the key properties of 2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 488.04 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(3-methyl-5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 59627018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).