N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine

C22H28N2OS — CID 69380255

IUPACN,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine
SMILESCCC(CCC1OCCc2c1[nH]c1ccccc21)(c1ccsc1)N(C)C
InChIInChI=1S/C22H28N2OS/c1-4-22(24(2)3,16-11-14-26-15-16)12-9-20-21-18(10-13-25-20)17-7-5-6-8-19(17)23-21/h5-8,11,14-15,20,23H,4,9-10,12-13H2,1-3H3
InChIKeyNSGXPKAEFKXGPZ-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.49
Rot. Bonds6

About N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine

N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine (PubChem CID 69380255) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine
PubChem CID69380255
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC NameN,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine
SMILESCCC(CCC1OCCc2c1[nH]c1ccccc21)(c1ccsc1)N(C)C
InChIInChI=1S/C22H28N2OS/c1-4-22(24(2)3,16-11-14-26-15-16)12-9-20-21-18(10-13-25-20)17-7-5-6-8-19(17)23-21/h5-8,11,14-15,20,23H,4,9-10,12-13H2,1-3H3
InChIKeyNSGXPKAEFKXGPZ-UHFFFAOYSA-N
XLogP5.49
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine?
The IUPAC name of N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine (CID 69380255) is N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine.
What is the SMILES notation for N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine?
The canonical SMILES for N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine is CCC(CCC1OCCc2c1[nH]c1ccccc21)(c1ccsc1)N(C)C.
What is the InChIKey of N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine?
The InChIKey is NSGXPKAEFKXGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-4-22(24(2)3,16-11-14-26-15-16)12-9-20-21-18(10-13-25-20)17-7-5-6-8-19(17)23-21/h5-8,11,14-15,20,23H,4,9-10,12-13H2,1-3H3.
What are the key properties of N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine?
N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine has a molecular weight of 368.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)-3-thiophen-3-ylpentan-3-amine is sourced from PubChem (CID 69380255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).