4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol

C81H80BrN9O7S2 — CID 157118892

IUPAC4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol
SMILESCC1=C(c2ccc(O)cc2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2C1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C33H34N4O3S.C27H29N3O.C21H17BrN2O3S/c1-23-4-14-30(15-5-23)41(39,40)37-24(2)32(27-10-12-29(38)13-11-27)31-20-28(21-34-33(31)37)26-8-6-25(7-9-26)22-36-18-16-35(3)17-19-36;1-19-15-26-25(27(19)22-7-9-24(31)10-8-22)16-23(17-28-26)21-5-3-20(4-6-21)18-30-13-11-29(2)12-14-30;1-13-3-9-18(10-4-13)28(26,27)24-14(2)20(15-5-7-17(25)8-6-15)19-11-16(22)12-23-21(19)24/h4-15,20-21,38H,16-19,22H2,1-3H3;3-10,16-17,31H,11-15,18H2,1-2H3;3-12,25H,1-2H3
InChIKeyAHSOOEKSVRNSAK-UHFFFAOYSA-N
MW1435.62 g/mol
LogP15.28
Rot. Bonds13

About 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol

4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol (PubChem CID 157118892) has the molecular formula C81H80BrN9O7S2 and a molecular weight of 1435.62 g/mol. Its IUPAC name is 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol.

Molecular Properties

Compound Name4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol
PubChem CID157118892
Molecular FormulaC81H80BrN9O7S2
Molecular Weight1435.62 g/mol
Exact Mass1433.48
IUPAC Name4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol
SMILESCC1=C(c2ccc(O)cc2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2C1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1
InChIInChI=1S/C33H34N4O3S.C27H29N3O.C21H17BrN2O3S/c1-23-4-14-30(15-5-23)41(39,40)37-24(2)32(27-10-12-29(38)13-11-27)31-20-28(21-34-33(31)37)26-8-6-25(7-9-26)22-36-18-16-35(3)17-19-36;1-19-15-26-25(27(19)22-7-9-24(31)10-8-22)16-23(17-28-26)21-5-3-20(4-6-21)18-30-13-11-29(2)12-14-30;1-13-3-9-18(10-4-13)28(26,27)24-14(2)20(15-5-7-17(25)8-6-15)19-11-16(22)12-23-21(19)24/h4-15,20-21,38H,16-19,22H2,1-3H3;3-10,16-17,31H,11-15,18H2,1-2H3;3-12,25H,1-2H3
InChIKeyAHSOOEKSVRNSAK-UHFFFAOYSA-N
XLogP15.28
TPSA190.46 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.62
LogP ≤ 515.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol?
The IUPAC name of 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol (CID 157118892) is 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol.
What is the SMILES notation for 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol?
The canonical SMILES for 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol is CC1=C(c2ccc(O)cc2)c2cc(-c3ccc(CN4CCN(C)CC4)cc3)cnc2C1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(-c4ccc(CN5CCN(C)CC5)cc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2c(C)c(-c3ccc(O)cc3)c3cc(Br)cnc32)cc1.
What is the InChIKey of 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol?
The InChIKey is AHSOOEKSVRNSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3S.C27H29N3O.C21H17BrN2O3S/c1-23-4-14-30(15-5-23)41(39,40)37-24(2)32(27-10-12-29(38)13-11-27)31-20-28(21-34-33(31)37)26-8-6-25(7-9-26)22-36-18-16-35(3)17-19-36;1-19-15-26-25(27(19)22-7-9-24(31)10-8-22)16-23(17-28-26)21-5-3-20(4-6-21)18-30-13-11-29(2)12-14-30;1-13-3-9-18(10-4-13)28(26,27)24-14(2)20(15-5-7-17(25)8-6-15)19-11-16(22)12-23-21(19)24/h4-15,20-21,38H,16-19,22H2,1-3H3;3-10,16-17,31H,11-15,18H2,1-2H3;3-12,25H,1-2H3.
What are the key properties of 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol?
4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol has a molecular weight of 1435.62 g/mol, XLogP of 15.28, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;4-[2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol;4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol is sourced from PubChem (CID 157118892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).