N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide

C18H15N5O3S — CID 11854234

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C18H15N5O3S/c24-18(13-10-11-4-3-6-14(23(25)26)16(11)21-13)20-9-8-19-17-12-5-1-2-7-15(12)27-22-17/h1-7,10,21H,8-9H2,(H,19,22)(H,20,24)
InChIKeyVVLDLRHRIPEANA-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.53
Rot. Bonds6

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide (PubChem CID 11854234) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide
PubChem CID11854234
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C18H15N5O3S/c24-18(13-10-11-4-3-6-14(23(25)26)16(11)21-13)20-9-8-19-17-12-5-1-2-7-15(12)27-22-17/h1-7,10,21H,8-9H2,(H,19,22)(H,20,24)
InChIKeyVVLDLRHRIPEANA-UHFFFAOYSA-N
XLogP3.53
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide 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

7-nitro-N-phenethyl-1H-indole-2-carboxamide
CID 2823659
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1H-indole-2-carboxamide
CID 86342194
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-nitro-1H-indole-2-carboxamide
CID 86342231
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-fluoro-1H-indole-2-carboxamide
CID 11853716
[(2S)-2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
CID 68190053
[2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
CID 77421289
N-[3-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclobutyl]-1H-indole-2-carboxamide
CID 154663082
N-benzyl-7-nitro-1H-indole-2-carboxamide
CID 2823655
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-nitropyridine-2-carboxamide
CID 11853714
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide
CID 11853717
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-1H-indole-2-carboxamide
CID 11853974
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methyl-1H-indole-2-carboxamide
CID 11854233

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide (CID 11854234) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide is O=C(NCCNc1nsc2ccccc12)c1cc2cccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide?
The InChIKey is VVLDLRHRIPEANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c24-18(13-10-11-4-3-6-14(23(25)26)16(11)21-13)20-9-8-19-17-12-5-1-2-7-15(12)27-22-17/h1-7,10,21H,8-9H2,(H,19,22)(H,20,24).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide has a molecular weight of 381.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 11854234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).