4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

C27H26NO5S+ — CID 123729160

IUPAC4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
SMILESC#Cc1ccc2cc(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)c(=O)oc2c1
InChIInChI=1S/C27H25NO5S/c1-4-19-11-12-20-18-21(26(29)33-24(20)17-19)13-14-25-27(2,3)22-9-5-6-10-23(22)28(25)15-7-8-16-34(30,31)32/h1,5-6,9-14,17-18H,7-8,15-16H2,2-3H3/p+1
InChIKeyQWLMWTDJZDKZHG-UHFFFAOYSA-O
MW476.57 g/mol
LogP4.53
Rot. Bonds7

About 4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 123729160) has the molecular formula C27H26NO5S+ and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID123729160
Molecular FormulaC27H26NO5S+
Molecular Weight476.57 g/mol
Exact Mass476.15
IUPAC Name4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
SMILESC#Cc1ccc2cc(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)c(=O)oc2c1
InChIInChI=1S/C27H25NO5S/c1-4-19-11-12-20-18-21(26(29)33-24(20)17-19)13-14-25-27(2,3)22-9-5-6-10-23(22)28(25)15-7-8-16-34(30,31)32/h1,5-6,9-14,17-18H,7-8,15-16H2,2-3H3/p+1
InChIKeyQWLMWTDJZDKZHG-UHFFFAOYSA-O
XLogP4.53
TPSA87.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3,3-dimethyl-2-[(E)-2-[(8Z)-2-oxo-10,11-didehydro-6,7-dihydrocycloocta[g]chromen-3-yl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonic acid
CID 118334661
6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 175678563
4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 102101786
4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 87599612
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123967405
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl] 6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 52944257
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
4-[(2E)-5-(cyclopropanecarbonyl)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 59100390
3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 152762920

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (CID 123729160) is 4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is C#Cc1ccc2cc(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)c(=O)oc2c1.
What is the InChIKey of 4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is QWLMWTDJZDKZHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25NO5S/c1-4-19-11-12-20-18-21(26(29)33-24(20)17-19)13-14-25-27(2,3)22-9-5-6-10-23(22)28(25)15-7-8-16-34(30,31)32/h1,5-6,9-14,17-18H,7-8,15-16H2,2-3H3/p+1.
What are the key properties of 4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 476.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 123729160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).