N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide

C27H29N5O — CID 162672772

IUPACN-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)c1
InChIInChI=1S/C27H29N5O/c1-19(33)30-24-5-3-4-22(14-24)26-17-29-27-25(26)15-23(16-28-27)21-8-6-20(7-9-21)18-32-12-10-31(2)11-13-32/h3-9,14-17H,10-13,18H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyXZOVOVZVUCHSOV-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.60
Rot. Bonds5

About N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide

N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide (PubChem CID 162672772) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
PubChem CID162672772
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC NameN-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)c1
InChIInChI=1S/C27H29N5O/c1-19(33)30-24-5-3-4-22(14-24)26-17-29-27-25(26)15-23(16-28-27)21-8-6-20(7-9-21)18-32-12-10-31(2)11-13-32/h3-9,14-17H,10-13,18H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyXZOVOVZVUCHSOV-UHFFFAOYSA-N
XLogP4.60
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide (CID 162672772) is N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)c1.
What is the InChIKey of N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?
The InChIKey is XZOVOVZVUCHSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-19(33)30-24-5-3-4-22(14-24)26-17-29-27-25(26)15-23(16-28-27)21-8-6-20(7-9-21)18-32-12-10-31(2)11-13-32/h3-9,14-17H,10-13,18H2,1-2H3,(H,28,29)(H,30,33).
What are the key properties of N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?
N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide has a molecular weight of 439.56 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide is sourced from PubChem (CID 162672772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).