6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine

C30H25N5O4S2 — CID 58758515

IUPAC6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2ccn(S(=O)(=O)c4ccccc4)c2)cn3S(=O)(=O)c2ccccc2)nc1
InChIInChI=1S/C30H25N5O4S2/c1-33(2)24-13-14-29(31-19-24)23-17-27-28(22-15-16-34(20-22)40(36,37)25-9-5-3-6-10-25)21-35(30(27)32-18-23)41(38,39)26-11-7-4-8-12-26/h3-21H,1-2H3
InChIKeyLMJZJMCWNPDLIE-UHFFFAOYSA-N
MW583.70 g/mol
LogP5.11
Rot. Bonds7

About 6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine

6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 58758515) has the molecular formula C30H25N5O4S2 and a molecular weight of 583.70 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

Compound Name6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
PubChem CID58758515
Molecular FormulaC30H25N5O4S2
Molecular Weight583.70 g/mol
Exact Mass583.13
IUPAC Name6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2ccn(S(=O)(=O)c4ccccc4)c2)cn3S(=O)(=O)c2ccccc2)nc1
InChIInChI=1S/C30H25N5O4S2/c1-33(2)24-13-14-29(31-19-24)23-17-27-28(22-15-16-34(20-22)40(36,37)25-9-5-3-6-10-25)21-35(30(27)32-18-23)41(38,39)26-11-7-4-8-12-26/h3-21H,1-2H3
InChIKeyLMJZJMCWNPDLIE-UHFFFAOYSA-N
XLogP5.11
TPSA107.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?
The IUPAC name of 6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine (CID 58758515) is 6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine.
What is the SMILES notation for 6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?
The canonical SMILES for 6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine is CN(C)c1ccc(-c2cnc3c(c2)c(-c2ccn(S(=O)(=O)c4ccccc4)c2)cn3S(=O)(=O)c2ccccc2)nc1.
What is the InChIKey of 6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?
The InChIKey is LMJZJMCWNPDLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4S2/c1-33(2)24-13-14-29(31-19-24)23-17-27-28(22-15-16-34(20-22)40(36,37)25-9-5-3-6-10-25)21-35(30(27)32-18-23)41(38,39)26-11-7-4-8-12-26/h3-21H,1-2H3.
What are the key properties of 6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?
6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 583.70 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 58758515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).