3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline

C26H27N3O2S — CID 67229150

IUPAC3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline
SMILESCC(C)/C=C(/c1cccc(N(C)C)c1)c1cc2cccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27N3O2S/c1-19(2)16-24(20-10-8-12-22(17-20)28(3)4)25-18-21-11-9-15-27-26(21)29(25)32(30,31)23-13-6-5-7-14-23/h5-19H,1-4H3/b24-16-
InChIKeyJGDHGWSQZWHLMH-JLPGSUDCSA-N
MW445.59 g/mol
LogP5.43
Rot. Bonds6

About 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline

3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline (PubChem CID 67229150) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline
PubChem CID67229150
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline
SMILESCC(C)/C=C(/c1cccc(N(C)C)c1)c1cc2cccnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27N3O2S/c1-19(2)16-24(20-10-8-12-22(17-20)28(3)4)25-18-21-11-9-15-27-26(21)29(25)32(30,31)23-13-6-5-7-14-23/h5-19H,1-4H3/b24-16-
InChIKeyJGDHGWSQZWHLMH-JLPGSUDCSA-N
XLogP5.43
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline?
The IUPAC name of 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline (CID 67229150) is 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline is CC(C)/C=C(/c1cccc(N(C)C)c1)c1cc2cccnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline?
The InChIKey is JGDHGWSQZWHLMH-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-19(2)16-24(20-10-8-12-22(17-20)28(3)4)25-18-21-11-9-15-27-26(21)29(25)32(30,31)23-13-6-5-7-14-23/h5-19H,1-4H3/b24-16-.
What are the key properties of 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline?
3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline has a molecular weight of 445.59 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylbut-1-enyl]-N,N-dimethylaniline is sourced from PubChem (CID 67229150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).