N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide

C16H20N6OS — CID 136573372

IUPACN-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide
SMILESCc1[nH]c2ccccc2c1SCCNC(=O)CCCc1nn[nH]n1
InChIInChI=1S/C16H20N6OS/c1-11-16(12-5-2-3-6-13(12)18-11)24-10-9-17-15(23)8-4-7-14-19-21-22-20-14/h2-3,5-6,18H,4,7-10H2,1H3,(H,17,23)(H,19,20,21,22)
InChIKeyHOJDKUBYNYJEIA-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.22
Rot. Bonds8

About N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide

N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide (PubChem CID 136573372) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide
PubChem CID136573372
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC NameN-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide
SMILESCc1[nH]c2ccccc2c1SCCNC(=O)CCCc1nn[nH]n1
InChIInChI=1S/C16H20N6OS/c1-11-16(12-5-2-3-6-13(12)18-11)24-10-9-17-15(23)8-4-7-14-19-21-22-20-14/h2-3,5-6,18H,4,7-10H2,1H3,(H,17,23)(H,19,20,21,22)
InChIKeyHOJDKUBYNYJEIA-UHFFFAOYSA-N
XLogP2.22
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156487
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-2-phenoxyacetamide
CID 2156420
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide
CID 4061061
N-[4-oxo-4-(propylamino)butyl]-16-(2H-tetrazol-5-yl)hexadecanamide
CID 129191004
1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea
CID 136573493
2-(2,4-dichlorophenoxy)-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156468
N'-[3-(2-methyl-1H-indol-3-yl)propyl]octanediamide
CID 167105628
2-methoxy-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156517
[[8-[2-(2-methyl-1H-indol-3-yl)ethylamino]-8-oxooctanoyl]amino]oxidanium
CID 148932122
2-(2-methyl-1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
CID 90653269
N-heptyl-3-(2H-tetrazol-5-yl)propanamide
CID 67740632
3-(2-methylphenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide
CID 62366415

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide?
The IUPAC name of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide (CID 136573372) is N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide.
What is the SMILES notation for N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide?
The canonical SMILES for N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide is Cc1[nH]c2ccccc2c1SCCNC(=O)CCCc1nn[nH]n1.
What is the InChIKey of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide?
The InChIKey is HOJDKUBYNYJEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-11-16(12-5-2-3-6-13(12)18-11)24-10-9-17-15(23)8-4-7-14-19-21-22-20-14/h2-3,5-6,18H,4,7-10H2,1H3,(H,17,23)(H,19,20,21,22).
What are the key properties of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide?
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide has a molecular weight of 344.44 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide is sourced from PubChem (CID 136573372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).