2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine

C48H59Br2IN6O3S — CID 160659050

IUPAC2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine
SMILESCc1cc(N2CCC(CCI)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.Cc1cc(N2CCC(CCS(=O)(=O)O)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C24H29BrIN3.C24H30BrN3O3S/c1-15-11-20(25)12-16(2)23(15)29-14-17(3)22-21(13-18(4)27-24(22)29)28-9-6-19(5-8-26)7-10-28;1-15-11-20(25)12-16(2)23(15)28-14-17(3)22-21(13-18(4)26-24(22)28)27-8-5-19(6-9-27)7-10-32(29,30)31/h11-14,19H,5-10H2,1-4H3;11-14,19H,5-10H2,1-4H3,(H,29,30,31)
InChIKeyRLKUPELIPGNNQI-UHFFFAOYSA-N
MW1086.82 g/mol
LogP12.58
Rot. Bonds9

About 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine

2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine (PubChem CID 160659050) has the molecular formula C48H59Br2IN6O3S and a molecular weight of 1086.82 g/mol. Its IUPAC name is 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine
PubChem CID160659050
Molecular FormulaC48H59Br2IN6O3S
Molecular Weight1086.82 g/mol
Exact Mass1084.18
IUPAC Name2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine
SMILESCc1cc(N2CCC(CCI)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.Cc1cc(N2CCC(CCS(=O)(=O)O)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1
InChIInChI=1S/C24H29BrIN3.C24H30BrN3O3S/c1-15-11-20(25)12-16(2)23(15)29-14-17(3)22-21(13-18(4)27-24(22)29)28-9-6-19(5-8-26)7-10-28;1-15-11-20(25)12-16(2)23(15)28-14-17(3)22-21(13-18(4)26-24(22)28)27-8-5-19(6-9-27)7-10-32(29,30)31/h11-14,19H,5-10H2,1-4H3;11-14,19H,5-10H2,1-4H3,(H,29,30,31)
InChIKeyRLKUPELIPGNNQI-UHFFFAOYSA-N
XLogP12.58
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.82
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine?
The IUPAC name of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine (CID 160659050) is 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine is Cc1cc(N2CCC(CCI)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.Cc1cc(N2CCC(CCS(=O)(=O)O)CC2)c2c(C)cn(-c3c(C)cc(Br)cc3C)c2n1.
What is the InChIKey of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine?
The InChIKey is RLKUPELIPGNNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrIN3.C24H30BrN3O3S/c1-15-11-20(25)12-16(2)23(15)29-14-17(3)22-21(13-18(4)27-24(22)29)28-9-6-19(5-8-26)7-10-28;1-15-11-20(25)12-16(2)23(15)28-14-17(3)22-21(13-18(4)26-24(22)28)27-8-5-19(6-9-27)7-10-32(29,30)31/h11-14,19H,5-10H2,1-4H3;11-14,19H,5-10H2,1-4H3,(H,29,30,31).
What are the key properties of 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine?
2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine has a molecular weight of 1086.82 g/mol, XLogP of 12.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-bromo-2,6-dimethylphenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]ethanesulfonic acid;1-(4-bromo-2,6-dimethylphenyl)-4-[4-(2-iodoethyl)piperidin-1-yl]-3,6-dimethylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 160659050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).