1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone

C69H51N9O9S3 — CID 159093895

IUPAC1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
SMILESC#CCC(O)(c1cccn2ccnc12)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.O=C(c1cccn2ccnc12)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1c(C(O)c2cccn3ccnc23)cc2ccccc21
InChIInChI=1S/C25H19N3O3S.C22H17N3O3S.C22H15N3O3S/c1-2-14-25(29,21-12-8-16-27-17-15-26-24(21)27)23-18-19-9-6-7-13-22(19)28(23)32(30,31)20-10-4-3-5-11-20;2*26-21(18-10-6-13-24-14-12-23-22(18)24)20-15-16-7-4-5-11-19(16)25(20)29(27,28)17-8-2-1-3-9-17/h1,3-13,15-18,29H,14H2;1-15,21,26H;1-15H
InChIKeyKCKMJLHBQUCOQS-UHFFFAOYSA-N
MW1246.42 g/mol
LogP11.15
Rot. Bonds13

About 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone

1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone (PubChem CID 159093895) has the molecular formula C69H51N9O9S3 and a molecular weight of 1246.42 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
PubChem CID159093895
Molecular FormulaC69H51N9O9S3
Molecular Weight1246.42 g/mol
Exact Mass1245.30
IUPAC Name1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
SMILESC#CCC(O)(c1cccn2ccnc12)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.O=C(c1cccn2ccnc12)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1c(C(O)c2cccn3ccnc23)cc2ccccc21
InChIInChI=1S/C25H19N3O3S.C22H17N3O3S.C22H15N3O3S/c1-2-14-25(29,21-12-8-16-27-17-15-26-24(21)27)23-18-19-9-6-7-13-22(19)28(23)32(30,31)20-10-4-3-5-11-20;2*26-21(18-10-6-13-24-14-12-23-22(18)24)20-15-16-7-4-5-11-19(16)25(20)29(27,28)17-8-2-1-3-9-17/h1,3-13,15-18,29H,14H2;1-15,21,26H;1-15H
InChIKeyKCKMJLHBQUCOQS-UHFFFAOYSA-N
XLogP11.15
TPSA226.64 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.42
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone with MolForge

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Related Compounds

1-(3-Fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)indole-3-carboxylic acid;1-(4-fluorophenyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid;1-(4-fluorophenyl)pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 159763721
1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine;1-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethanone;1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanol;1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanone
CID 162143922

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone?
The IUPAC name of 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone (CID 159093895) is 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone.
What is the SMILES notation for 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone?
The canonical SMILES for 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone is C#CCC(O)(c1cccn2ccnc12)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.O=C(c1cccn2ccnc12)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1c(C(O)c2cccn3ccnc23)cc2ccccc21.
What is the InChIKey of 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone?
The InChIKey is KCKMJLHBQUCOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S.C22H17N3O3S.C22H15N3O3S/c1-2-14-25(29,21-12-8-16-27-17-15-26-24(21)27)23-18-19-9-6-7-13-22(19)28(23)32(30,31)20-10-4-3-5-11-20;2*26-21(18-10-6-13-24-14-12-23-22(18)24)20-15-16-7-4-5-11-19(16)25(20)29(27,28)17-8-2-1-3-9-17/h1,3-13,15-18,29H,14H2;1-15,21,26H;1-15H.
What are the key properties of 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone?
1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone has a molecular weight of 1246.42 g/mol, XLogP of 11.15, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)indol-2-yl]-1-imidazo[1,2-a]pyridin-8-ylbut-3-yn-1-ol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanol;[1-(benzenesulfonyl)indol-2-yl]-imidazo[1,2-a]pyridin-8-ylmethanone is sourced from PubChem (CID 159093895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).