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

C27H27N5 — CID 54765088

IUPAC3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILES[2H]c1cc2cc(-c3c[nH]c4ncc(-c5ccc(CN6CCN(C)CC6)cc5)cc34)ccc2[nH]1
InChIInChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)/i9D
InChIKeyQKKIWEILHCXECO-QOWOAITPSA-N
MW422.55 g/mol
LogP5.13
Rot. Bonds4

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

3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 54765088) has the molecular formula C27H27N5 and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID54765088
Molecular FormulaC27H27N5
Molecular Weight422.55 g/mol
Exact Mass422.23
IUPAC Name3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILES[2H]c1cc2cc(-c3c[nH]c4ncc(-c5ccc(CN6CCN(C)CC6)cc5)cc34)ccc2[nH]1
InChIInChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)/i9D
InChIKeyQKKIWEILHCXECO-QOWOAITPSA-N
XLogP5.13
TPSA50.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765268
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 155794913
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648400
3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765176
3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 70114360
4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 135495191
methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 11501462
1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141403762
1-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylmethanamine
CID 46234665
3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
CID 72943450
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
CID 11613560
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717

Frequently Asked Questions

What is the IUPAC name of 3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 54765088) is 3-(2-deuterio-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-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is [2H]c1cc2cc(-c3c[nH]c4ncc(-c5ccc(CN6CCN(C)CC6)cc5)cc34)ccc2[nH]1.
What is the InChIKey of 3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QKKIWEILHCXECO-QOWOAITPSA-N. The full InChI is InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)/i9D.
What are the key properties of 3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 422.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 54765088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).