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

C28H29N5 — CID 54765267

IUPAC3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc2cc(-c3c[nH]c4ncc(-c5ccc(CN6CCN(C)CC6)cc5)cc34)ccc2[nH]1
InChIInChI=1S/C28H29N5/c1-19-13-23-14-22(7-8-27(23)31-19)26-17-30-28-25(26)15-24(16-29-28)21-5-3-20(4-6-21)18-33-11-9-32(2)10-12-33/h3-8,13-17,31H,9-12,18H2,1-2H3,(H,29,30)
InChIKeyKYTQVYARNXOPOT-UHFFFAOYSA-N
MW435.58 g/mol
LogP5.43
Rot. Bonds4

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

3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54765267) has the molecular formula C28H29N5 and a molecular weight of 435.58 g/mol. Its IUPAC name is 3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID54765267
Molecular FormulaC28H29N5
Molecular Weight435.58 g/mol
Exact Mass435.24
IUPAC Name3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc2cc(-c3c[nH]c4ncc(-c5ccc(CN6CCN(C)CC6)cc5)cc34)ccc2[nH]1
InChIInChI=1S/C28H29N5/c1-19-13-23-14-22(7-8-27(23)31-19)26-17-30-28-25(26)15-24(16-29-28)21-5-3-20(4-6-21)18-33-11-9-32(2)10-12-33/h3-8,13-17,31H,9-12,18H2,1-2H3,(H,29,30)
InChIKeyKYTQVYARNXOPOT-UHFFFAOYSA-N
XLogP5.43
TPSA50.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 54765267) is 3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is Cc1cc2cc(-c3c[nH]c4ncc(-c5ccc(CN6CCN(C)CC6)cc5)cc34)ccc2[nH]1.
What is the InChIKey of 3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KYTQVYARNXOPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5/c1-19-13-23-14-22(7-8-27(23)31-19)26-17-30-28-25(26)15-24(16-29-28)21-5-3-20(4-6-21)18-33-11-9-32(2)10-12-33/h3-8,13-17,31H,9-12,18H2,1-2H3,(H,29,30).
What are the key properties of 3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 435.58 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 3-(2-methyl-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54765267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).