N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane

C23H35N3S2 — CID 143825658

IUPACN-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane
SMILESCC.CCCC1CSC(c2cc3cc(CSC)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C21H29N3S2.C2H6/c1-3-6-17-13-26-21(23-17)19-11-15-9-14(12-25-2)10-18(20(15)24-19)22-16-7-4-5-8-16;1-2/h9-11,16-17,22,24H,3-8,12-13H2,1-2H3;1-2H3
InChIKeyVASJIPAEDIINEM-UHFFFAOYSA-N
MW417.69 g/mol
LogP7.07
Rot. Bonds7

About N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane

N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane (PubChem CID 143825658) has the molecular formula C23H35N3S2 and a molecular weight of 417.69 g/mol. Its IUPAC name is N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane.

Molecular Properties

Compound NameN-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane
PubChem CID143825658
Molecular FormulaC23H35N3S2
Molecular Weight417.69 g/mol
Exact Mass417.23
IUPAC NameN-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane
SMILESCC.CCCC1CSC(c2cc3cc(CSC)cc(NC4CCCC4)c3[nH]2)=N1
InChIInChI=1S/C21H29N3S2.C2H6/c1-3-6-17-13-26-21(23-17)19-11-15-9-14(12-25-2)10-18(20(15)24-19)22-16-7-4-5-8-16;1-2/h9-11,16-17,22,24H,3-8,12-13H2,1-2H3;1-2H3
InChIKeyVASJIPAEDIINEM-UHFFFAOYSA-N
XLogP7.07
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.69
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane?
The IUPAC name of N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane (CID 143825658) is N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane.
What is the SMILES notation for N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane?
The canonical SMILES for N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane is CC.CCCC1CSC(c2cc3cc(CSC)cc(NC4CCCC4)c3[nH]2)=N1.
What is the InChIKey of N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane?
The InChIKey is VASJIPAEDIINEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3S2.C2H6/c1-3-6-17-13-26-21(23-17)19-11-15-9-14(12-25-2)10-18(20(15)24-19)22-16-7-4-5-8-16;1-2/h9-11,16-17,22,24H,3-8,12-13H2,1-2H3;1-2H3.
What are the key properties of N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane?
N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane has a molecular weight of 417.69 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-(methylsulfanylmethyl)-2-(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)-1H-indol-7-amine;ethane is sourced from PubChem (CID 143825658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).