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

C28H29N5O — CID 70114360

IUPAC3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C28H29N5O/c1-32-9-11-33(12-10-32)18-22-4-3-19(15-27(22)34-2)23-14-24-25(17-31-28(24)30-16-23)20-5-6-26-21(13-20)7-8-29-26/h3-8,13-17,29H,9-12,18H2,1-2H3,(H,30,31)
InChIKeyIDOXZEKIQSNLQS-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.13
Rot. Bonds5

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

3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 70114360) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID70114360
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C28H29N5O/c1-32-9-11-33(12-10-32)18-22-4-3-19(15-27(22)34-2)23-14-24-25(17-31-28(24)30-16-23)20-5-6-26-21(13-20)7-8-29-26/h3-8,13-17,29H,9-12,18H2,1-2H3,(H,30,31)
InChIKeyIDOXZEKIQSNLQS-UHFFFAOYSA-N
XLogP5.13
TPSA60.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765088
3-(1H-indazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765268
3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765176
1-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylmethanamine
CID 46234665
3-(2-ethylphenyl)-5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 59700061
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648400
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 155794913
4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
CID 154700345
N-[3-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 11952605
2,4-bis[4-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoyl]piperazin-1-yl]pentan-3-one
CID 175278548
5-(3,4-dimethoxyphenyl)-3-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 90029981
3-(3,4-dimethoxyphenyl)-5-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 118709501

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 70114360) is 3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is COc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)ccc1CN1CCN(C)CC1.
What is the InChIKey of 3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IDOXZEKIQSNLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-32-9-11-33(12-10-32)18-22-4-3-19(15-27(22)34-2)23-14-24-25(17-31-28(24)30-16-23)20-5-6-26-21(13-20)7-8-29-26/h3-8,13-17,29H,9-12,18H2,1-2H3,(H,30,31).
What are the key properties of 3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine?
3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 451.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-5-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70114360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).