(5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol

C18H28N2S2 — CID 170972520

IUPAC(5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol
SMILESCCc1cc2c(cc1CC)N(C(S)(S)[C@H]1CCCN1C)CC2
InChIInChI=1S/C18H28N2S2/c1-4-13-11-15-8-10-20(16(15)12-14(13)5-2)18(21,22)17-7-6-9-19(17)3/h11-12,17,21-22H,4-10H2,1-3H3/t17-/m1/s1
InChIKeyXARDJAMTLPBLEO-QGZVFWFLSA-N
MW336.57 g/mol
LogP3.78
Rot. Bonds4

About (5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol

(5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol (PubChem CID 170972520) has the molecular formula C18H28N2S2 and a molecular weight of 336.57 g/mol. Its IUPAC name is (5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol.

Molecular Properties

Compound Name(5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol
PubChem CID170972520
Molecular FormulaC18H28N2S2
Molecular Weight336.57 g/mol
Exact Mass336.17
IUPAC Name(5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol
SMILESCCc1cc2c(cc1CC)N(C(S)(S)[C@H]1CCCN1C)CC2
InChIInChI=1S/C18H28N2S2/c1-4-13-11-15-8-10-20(16(15)12-14(13)5-2)18(21,22)17-7-6-9-19(17)3/h11-12,17,21-22H,4-10H2,1-3H3/t17-/m1/s1
InChIKeyXARDJAMTLPBLEO-QGZVFWFLSA-N
XLogP3.78
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol?
The IUPAC name of (5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol (CID 170972520) is (5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol.
What is the SMILES notation for (5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol?
The canonical SMILES for (5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol is CCc1cc2c(cc1CC)N(C(S)(S)[C@H]1CCCN1C)CC2.
What is the InChIKey of (5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol?
The InChIKey is XARDJAMTLPBLEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N2S2/c1-4-13-11-15-8-10-20(16(15)12-14(13)5-2)18(21,22)17-7-6-9-19(17)3/h11-12,17,21-22H,4-10H2,1-3H3/t17-/m1/s1.
What are the key properties of (5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol?
(5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol has a molecular weight of 336.57 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-diethyl-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanedithiol is sourced from PubChem (CID 170972520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).