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

C29H29N5O — CID 54765085

IUPAC1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1C
InChIInChI=1S/C29H29N5O/c1-19-17-33(11-12-34(19)20(2)35)18-21-3-5-22(6-4-21)25-14-26-27(16-32-29(26)31-15-25)23-7-8-28-24(13-23)9-10-30-28/h3-10,13-16,19,30H,11-12,17-18H2,1-2H3,(H,31,32)
InChIKeyUNGMVVPNEOJBAH-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.43
Rot. Bonds4

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

1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 54765085) has the molecular formula C29H29N5O and a molecular weight of 463.59 g/mol. Its IUPAC name is 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID54765085
Molecular FormulaC29H29N5O
Molecular Weight463.59 g/mol
Exact Mass463.24
IUPAC Name1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1C
InChIInChI=1S/C29H29N5O/c1-19-17-33(11-12-34(19)20(2)35)18-21-3-5-22(6-4-21)25-14-26-27(16-32-29(26)31-15-25)23-7-8-28-24(13-23)9-10-30-28/h3-10,13-16,19,30H,11-12,17-18H2,1-2H3,(H,31,32)
InChIKeyUNGMVVPNEOJBAH-UHFFFAOYSA-N
XLogP5.43
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone (CID 54765085) is 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1C.
What is the InChIKey of 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is UNGMVVPNEOJBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O/c1-19-17-33(11-12-34(19)20(2)35)18-21-3-5-22(6-4-21)25-14-26-27(16-32-29(26)31-15-25)23-7-8-28-24(13-23)9-10-30-28/h3-10,13-16,19,30H,11-12,17-18H2,1-2H3,(H,31,32).
What are the key properties of 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone?
1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 463.59 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 54765085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).