sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole

C14H18N2NaO4S2+ — CID 126465875

IUPACsodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)CCSS(=O)(=O)O.[Na+]
InChIInChI=1S/C14H18N2O4S2.Na/c1-10(16-14(17)6-7-21-22(18,19)20)8-11-9-15-13-5-3-2-4-12(11)13;/h2-5,9-10,15H,6-8H2,1H3,(H,16,17)(H,18,19,20);/q;+1
InChIKeyZJCQKTZTNYVPBP-UHFFFAOYSA-N
MW365.43 g/mol
LogP-0.85
Rot. Bonds7

About sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole

sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole (PubChem CID 126465875) has the molecular formula C14H18N2NaO4S2+ and a molecular weight of 365.43 g/mol. Its IUPAC name is sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole.

Molecular Properties

Compound Namesodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole
PubChem CID126465875
Molecular FormulaC14H18N2NaO4S2+
Molecular Weight365.43 g/mol
Exact Mass365.06
IUPAC Namesodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)CCSS(=O)(=O)O.[Na+]
InChIInChI=1S/C14H18N2O4S2.Na/c1-10(16-14(17)6-7-21-22(18,19)20)8-11-9-15-13-5-3-2-4-12(11)13;/h2-5,9-10,15H,6-8H2,1H3,(H,16,17)(H,18,19,20);/q;+1
InChIKeyZJCQKTZTNYVPBP-UHFFFAOYSA-N
XLogP-0.85
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905
N-[1-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 142880124
2-chloro-N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 1162947
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 6929476
2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 582689
N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]-2-methoxyacetamide
CID 53348431
N-(4-ethylsulfanylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 115662191
2,2-difluoro-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide
CID 138693223
3-(1H-indol-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 18074487
(E)-4-[[(2R)-1-(1H-indol-3-yl)propan-2-yl]amino]-4-oxobut-2-enoate
CID 6998653
N-[1-(1H-indol-3-yl)propan-2-yl]pyridine-4-carboxamide
CID 3677874
(4R)-5-(1H-indol-3-yl)-4-[[(4S)-4-(methylamino)pentanoyl]amino]-N-[(2S)-5-[[(3R)-4-methyl-1-oxopentan-3-yl]amino]-5-oxopentan-2-yl]pentanamide
CID 58709644

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole?
The IUPAC name of sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole (CID 126465875) is sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole.
What is the SMILES notation for sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole?
The canonical SMILES for sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole is CC(Cc1c[nH]c2ccccc12)NC(=O)CCSS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole?
The InChIKey is ZJCQKTZTNYVPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S2.Na/c1-10(16-14(17)6-7-21-22(18,19)20)8-11-9-15-13-5-3-2-4-12(11)13;/h2-5,9-10,15H,6-8H2,1H3,(H,16,17)(H,18,19,20);/q;+1.
What are the key properties of sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole?
sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole has a molecular weight of 365.43 g/mol, XLogP of -0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-(3-sulfosulfanylpropanoylamino)propyl]-1H-indole is sourced from PubChem (CID 126465875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).