4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine

C23H21N3S — CID 5029093

IUPAC4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2nc3ccccc3s2)[nH]c2c1ccc1ccccc12
InChIInChI=1S/C23H21N3S/c24-14-6-5-9-17-18-13-12-15-7-1-2-8-16(15)21(18)26-22(17)23-25-19-10-3-4-11-20(19)27-23/h1-4,7-8,10-13,26H,5-6,9,14,24H2
InChIKeyWNMPSTDWDGZRFG-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.88
Rot. Bonds5

About 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine

4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine (PubChem CID 5029093) has the molecular formula C23H21N3S and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
PubChem CID5029093
Molecular FormulaC23H21N3S
Molecular Weight371.51 g/mol
Exact Mass371.15
IUPAC Name4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2nc3ccccc3s2)[nH]c2c1ccc1ccccc12
InChIInChI=1S/C23H21N3S/c24-14-6-5-9-17-18-13-12-15-7-1-2-8-16(15)21(18)26-22(17)23-25-19-10-3-4-11-20(19)27-23/h1-4,7-8,10-13,26H,5-6,9,14,24H2
InChIKeyWNMPSTDWDGZRFG-UHFFFAOYSA-N
XLogP5.88
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(1,3-benzothiazol-2-yl)-5-ethyl-1H-indol-3-yl]butan-1-amine
CID 3984234
4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4568458
4-[2-(1,3-benzothiazol-2-yl)-4-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3494496
4-[2-(2,4-dichlorophenyl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3936091
4-[2-(3-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 3593841
4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3879590
4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4012728
4-[2-(1-benzothiophen-2-yl)-7-propan-2-yl-1H-indol-3-yl]butan-1-amine
CID 4034894
4-[2-(1-benzothiophen-2-yl)-7-butyl-1H-indol-3-yl]butan-1-amine
CID 4026811
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466
4-[7-bromo-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4993717
4-[7-ethyl-2-(1-methylbenzimidazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 4275710

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine (CID 5029093) is 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine is NCCCCc1c(-c2nc3ccccc3s2)[nH]c2c1ccc1ccccc12.
What is the InChIKey of 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
The InChIKey is WNMPSTDWDGZRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3S/c24-14-6-5-9-17-18-13-12-15-7-1-2-8-16(15)21(18)26-22(17)23-25-19-10-3-4-11-20(19)27-23/h1-4,7-8,10-13,26H,5-6,9,14,24H2.
What are the key properties of 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine?
4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine has a molecular weight of 371.51 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzothiazol-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine is sourced from PubChem (CID 5029093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).