5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine

C26H31BrN4S — CID 147461020

IUPAC5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
SMILESCC1CC=C(Sn2cc(-c3ccc(CN4CCN(C)CC4)cc3)c3cc(Br)cnc32)CC1
InChIInChI=1S/C26H31BrN4S/c1-19-3-9-23(10-4-19)32-31-18-25(24-15-22(27)16-28-26(24)31)21-7-5-20(6-8-21)17-30-13-11-29(2)12-14-30/h5-9,15-16,18-19H,3-4,10-14,17H2,1-2H3
InChIKeyDZYCBBGKRBKHBE-UHFFFAOYSA-N
MW511.53 g/mol
LogP6.41
Rot. Bonds5

About 5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine

5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 147461020) has the molecular formula C26H31BrN4S and a molecular weight of 511.53 g/mol. Its IUPAC name is 5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
PubChem CID147461020
Molecular FormulaC26H31BrN4S
Molecular Weight511.53 g/mol
Exact Mass510.15
IUPAC Name5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
SMILESCC1CC=C(Sn2cc(-c3ccc(CN4CCN(C)CC4)cc3)c3cc(Br)cnc32)CC1
InChIInChI=1S/C26H31BrN4S/c1-19-3-9-23(10-4-19)32-31-18-25(24-15-22(27)16-28-26(24)31)21-7-5-20(6-8-21)17-30-13-11-29(2)12-14-30/h5-9,15-16,18-19H,3-4,10-14,17H2,1-2H3
InChIKeyDZYCBBGKRBKHBE-UHFFFAOYSA-N
XLogP6.41
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine (CID 147461020) is 5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine is CC1CC=C(Sn2cc(-c3ccc(CN4CCN(C)CC4)cc3)c3cc(Br)cnc32)CC1.
What is the InChIKey of 5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is DZYCBBGKRBKHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN4S/c1-19-3-9-23(10-4-19)32-31-18-25(24-15-22(27)16-28-26(24)31)21-7-5-20(6-8-21)17-30-13-11-29(2)12-14-30/h5-9,15-16,18-19H,3-4,10-14,17H2,1-2H3.
What are the key properties of 5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 511.53 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-methylcyclohexen-1-yl)sulfanyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 147461020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).