N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine

C21H28N4S — CID 143804723

IUPACN-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine
SMILESCNc1ccc2[nH]cc(C3CCCC(NC)C3)c2c1.[H]/N=C/c1cccs1
InChIInChI=1S/C16H23N3.C5H5NS/c1-17-12-5-3-4-11(8-12)15-10-19-16-7-6-13(18-2)9-14(15)16;6-4-5-2-1-3-7-5/h6-7,9-12,17-19H,3-5,8H2,1-2H3;1-4,6H/b;6-4+
InChIKeyIXFZXQAJIPADRK-DVXCEAISSA-N
MW368.55 g/mol
LogP5.20
Rot. Bonds4

About N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine

N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine (PubChem CID 143804723) has the molecular formula C21H28N4S and a molecular weight of 368.55 g/mol. Its IUPAC name is N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine.

Molecular Properties

Compound NameN-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine
PubChem CID143804723
Molecular FormulaC21H28N4S
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC NameN-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine
SMILESCNc1ccc2[nH]cc(C3CCCC(NC)C3)c2c1.[H]/N=C/c1cccs1
InChIInChI=1S/C16H23N3.C5H5NS/c1-17-12-5-3-4-11(8-12)15-10-19-16-7-6-13(18-2)9-14(15)16;6-4-5-2-1-3-7-5/h6-7,9-12,17-19H,3-5,8H2,1-2H3;1-4,6H/b;6-4+
InChIKeyIXFZXQAJIPADRK-DVXCEAISSA-N
XLogP5.20
TPSA63.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine?
The IUPAC name of N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine (CID 143804723) is N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine.
What is the SMILES notation for N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine?
The canonical SMILES for N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine is CNc1ccc2[nH]cc(C3CCCC(NC)C3)c2c1.[H]/N=C/c1cccs1.
What is the InChIKey of N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine?
The InChIKey is IXFZXQAJIPADRK-DVXCEAISSA-N. The full InChI is InChI=1S/C16H23N3.C5H5NS/c1-17-12-5-3-4-11(8-12)15-10-19-16-7-6-13(18-2)9-14(15)16;6-4-5-2-1-3-7-5/h6-7,9-12,17-19H,3-5,8H2,1-2H3;1-4,6H/b;6-4+.
What are the key properties of N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine?
N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine has a molecular weight of 368.55 g/mol, XLogP of 5.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(methylamino)cyclohexyl]-1H-indol-5-amine;thiophen-2-ylmethanimine is sourced from PubChem (CID 143804723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).