sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole

C14H17N2NaO5S2 — CID 23704768

IUPACsodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole
SMILESCOc1ccc2[nH]cc(CCNC(=O)CCSS(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C14H18N2O5S2.Na/c1-21-11-2-3-13-12(8-11)10(9-16-13)4-6-15-14(17)5-7-22-23(18,19)20;/h2-3,8-9,16H,4-7H2,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1
InChIKeyAYHPKMTVRIIDCW-UHFFFAOYSA-M
MW380.42 g/mol
LogP-1.58
Rot. Bonds8

About sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole

sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole (PubChem CID 23704768) has the molecular formula C14H17N2NaO5S2 and a molecular weight of 380.42 g/mol. Its IUPAC name is sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole.

Molecular Properties

Compound Namesodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole
PubChem CID23704768
Molecular FormulaC14H17N2NaO5S2
Molecular Weight380.42 g/mol
Exact Mass380.05
IUPAC Namesodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole
SMILESCOc1ccc2[nH]cc(CCNC(=O)CCSS(=O)(=O)[O-])c2c1.[Na+]
InChIInChI=1S/C14H18N2O5S2.Na/c1-21-11-2-3-13-12(8-11)10(9-16-13)4-6-15-14(17)5-7-22-23(18,19)20;/h2-3,8-9,16H,4-7H2,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1
InChIKeyAYHPKMTVRIIDCW-UHFFFAOYSA-M
XLogP-1.58
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methylsulfonylpropanamide
CID 131951038
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
3-cyclopentyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 18947319
ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioate
CID 23619192
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 71754681
2-[4-(dimethylamino)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 18794242
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 26651
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide;2,3-dihydroxybutanedioic acid
CID 23619193
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
CID 131889099
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 142888234

Frequently Asked Questions

What is the IUPAC name of sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole?
The IUPAC name of sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole (CID 23704768) is sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole.
What is the SMILES notation for sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole?
The canonical SMILES for sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole is COc1ccc2[nH]cc(CCNC(=O)CCSS(=O)(=O)[O-])c2c1.[Na+].
What is the InChIKey of sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole?
The InChIKey is AYHPKMTVRIIDCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N2O5S2.Na/c1-21-11-2-3-13-12(8-11)10(9-16-13)4-6-15-14(17)5-7-22-23(18,19)20;/h2-3,8-9,16H,4-7H2,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole?
sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole has a molecular weight of 380.42 g/mol, XLogP of -1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methoxy-3-[2-(3-sulfonatosulfanylpropanoylamino)ethyl]-1H-indole is sourced from PubChem (CID 23704768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).