N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine

C16H13N3S — CID 154632603

IUPACN-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine
SMILESc1ccc2c(c1)[nH]c1cnc(NCc3ccsc3)cc12
InChIInChI=1S/C16H13N3S/c1-2-4-14-12(3-1)13-7-16(18-9-15(13)19-14)17-8-11-5-6-20-10-11/h1-7,9-10,19H,8H2,(H,17,18)
InChIKeyOHFXBOBPFJZFMC-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.39
Rot. Bonds3

About N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine

N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine (PubChem CID 154632603) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine.

Molecular Properties

Compound NameN-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine
PubChem CID154632603
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC NameN-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine
SMILESc1ccc2c(c1)[nH]c1cnc(NCc3ccsc3)cc12
InChIInChI=1S/C16H13N3S/c1-2-4-14-12(3-1)13-7-16(18-9-15(13)19-14)17-8-11-5-6-20-10-11/h1-7,9-10,19H,8H2,(H,17,18)
InChIKeyOHFXBOBPFJZFMC-UHFFFAOYSA-N
XLogP4.39
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Indole, 3-(N-2-thiazolylformimidoyl)-
CID 135403056
3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329361
6-(thiophen-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538803
4-Benzo[b]thiophen-4-yl-1H-imidazole
CID 10176567
2-(5-Thiophen-2-yl-1H-indol-3-yl)-ethylamine
CID 10198700
Ikk-IN-3
CID 10215156
N-benzyl-9H-beta-carbolin-3-amine
CID 14146439
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960
Dimethyl[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]amine
CID 20823982
N-ethyl-12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824060
N-butyl-9H-beta-carbolin-3-amine
CID 101402473
1-[2-(1H-Indol-3-yl)-ethyl]-3-thiazol-2-yl-thiourea
CID 9857574

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine?
The IUPAC name of N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine (CID 154632603) is N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine.
What is the SMILES notation for N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine?
The canonical SMILES for N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine is c1ccc2c(c1)[nH]c1cnc(NCc3ccsc3)cc12.
What is the InChIKey of N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine?
The InChIKey is OHFXBOBPFJZFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-2-4-14-12(3-1)13-7-16(18-9-15(13)19-14)17-8-11-5-6-20-10-11/h1-7,9-10,19H,8H2,(H,17,18).
What are the key properties of N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine?
N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine has a molecular weight of 279.37 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-3-ylmethyl)-9H-pyrido[3,4-b]indol-3-amine is sourced from PubChem (CID 154632603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).