[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate

C23H28N2O7S — CID 139640512

IUPAC[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate
SMILESCOc1ccc(C(=O)c2c(CS(=O)(=O)O)n(CCN3CCOCC3)c3ccccc23)cc1.O
InChIInChI=1S/C23H26N2O6S.H2O/c1-30-18-8-6-17(7-9-18)23(26)22-19-4-2-3-5-20(19)25(21(22)16-32(27,28)29)11-10-24-12-14-31-15-13-24;/h2-9H,10-16H2,1H3,(H,27,28,29);1H2
InChIKeyRKKLSVGZAGWKFV-UHFFFAOYSA-N
MW476.55 g/mol
LogP1.78
Rot. Bonds8

About [3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate

[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate (PubChem CID 139640512) has the molecular formula C23H28N2O7S and a molecular weight of 476.55 g/mol. Its IUPAC name is [3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate.

Molecular Properties

Compound Name[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate
PubChem CID139640512
Molecular FormulaC23H28N2O7S
Molecular Weight476.55 g/mol
Exact Mass476.16
IUPAC Name[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate
SMILESCOc1ccc(C(=O)c2c(CS(=O)(=O)O)n(CCN3CCOCC3)c3ccccc23)cc1.O
InChIInChI=1S/C23H26N2O6S.H2O/c1-30-18-8-6-17(7-9-18)23(26)22-19-4-2-3-5-20(19)25(21(22)16-32(27,28)29)11-10-24-12-14-31-15-13-24;/h2-9H,10-16H2,1H3,(H,27,28,29);1H2
InChIKeyRKKLSVGZAGWKFV-UHFFFAOYSA-N
XLogP1.78
TPSA129.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-[1-(morpholin-4-ylmethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]methanone
CID 15169782
[2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methylnaphthalen-2-yl)methanone
CID 56837830
(4-methoxyphenyl)-[2-methyl-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]methanone;hydrochloride
CID 18968741
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
(4-methoxyphenyl)-[(11S)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
CID 15030122
2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
4-[2-[3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolo[1,2-a]benzimidazol-4-yl]ethyl]morpholine;sulfuric acid
CID 3075311
4-(4-methoxybenzoyl)-1-(3-morpholin-4-ylpropyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 4757045
4-methoxy-N-(2-morpholin-4-ylethylcarbamoyl)benzamide
CID 23875507
(4-methoxyphenyl)-(4-morpholin-4-ylphenyl)methanone
CID 22731230
[2-(2,4-dimethoxyphenyl)-4,5-dihydroxy-1-(2-morpholin-4-ylethyl)pyrrol-3-yl]-(4-methylphenyl)methanone
CID 123397590
1-(2-morpholin-4-ylethyl)-4-prop-1-en-2-ylquinazolin-2-one
CID 142227752

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate?
The IUPAC name of [3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate (CID 139640512) is [3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate.
What is the SMILES notation for [3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate?
The canonical SMILES for [3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate is COc1ccc(C(=O)c2c(CS(=O)(=O)O)n(CCN3CCOCC3)c3ccccc23)cc1.O.
What is the InChIKey of [3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate?
The InChIKey is RKKLSVGZAGWKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S.H2O/c1-30-18-8-6-17(7-9-18)23(26)22-19-4-2-3-5-20(19)25(21(22)16-32(27,28)29)11-10-24-12-14-31-15-13-24;/h2-9H,10-16H2,1H3,(H,27,28,29);1H2.
What are the key properties of [3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate?
[3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate has a molecular weight of 476.55 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxybenzoyl)-1-(2-morpholin-4-ylethyl)indol-2-yl]methanesulfonic acid;hydrate is sourced from PubChem (CID 139640512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).