3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide

C16H20BrN3OS — CID 89233953

IUPAC3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide
SMILES[H]/N=C(/Cc1c[nH]c2ccc(Br)cc12)C(=O)NCCCCCS
InChIInChI=1S/C16H20BrN3OS/c17-12-4-5-15-13(9-12)11(10-20-15)8-14(18)16(21)19-6-2-1-3-7-22/h4-5,9-10,18,20,22H,1-3,6-8H2,(H,19,21)/b18-14-
InChIKeyFHTXANBXONPFIP-JXAWBTAJSA-N
MW382.33 g/mol
LogP3.71
Rot. Bonds8

About 3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide

3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide (PubChem CID 89233953) has the molecular formula C16H20BrN3OS and a molecular weight of 382.33 g/mol. Its IUPAC name is 3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide.

Molecular Properties

Compound Name3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide
PubChem CID89233953
Molecular FormulaC16H20BrN3OS
Molecular Weight382.33 g/mol
Exact Mass381.05
IUPAC Name3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide
SMILES[H]/N=C(/Cc1c[nH]c2ccc(Br)cc12)C(=O)NCCCCCS
InChIInChI=1S/C16H20BrN3OS/c17-12-4-5-15-13(9-12)11(10-20-15)8-14(18)16(21)19-6-2-1-3-7-22/h4-5,9-10,18,20,22H,1-3,6-8H2,(H,19,21)/b18-14-
InChIKeyFHTXANBXONPFIP-JXAWBTAJSA-N
XLogP3.71
TPSA68.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-1H-indol-3-yl)-N-(2-hydroxyethyl)-2-methyliminopropanamide
CID 59324195
(2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
CID 90898697
N-[3-[4-(3-aminopropoxy)butoxy]propyl]-2-(5-bromo-1H-indol-3-yl)acetamide
CID 20642760
2-(6-bromo-1H-indol-3-yl)-N-[3-[10-[3-[[2-(6-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]decylamino]propyl]-2-oxoacetamide
CID 155519812
(2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide
CID 71512865
5-bromo-3-(chloromethyl)-1H-indole
CID 66854082
N-[(5-bromo-1H-indol-3-yl)methyl]hydroxylamine
CID 82622001
2-(5-bromo-1H-indol-3-yl)acetaldehyde
CID 20623493
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
CID 161121014
1-(5-bromo-1H-indol-3-yl)hexan-3-imine
CID 174643516
2-(6-bromo-1H-indol-3-yl)-N-[2-(6-bromo-1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 118899491
6-bromo-N-(3-(18F)fluoropropyl)-4-oxo-1H-quinoline-3-carboxamide
CID 25235213

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide?
The IUPAC name of 3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide (CID 89233953) is 3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide.
What is the SMILES notation for 3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide?
The canonical SMILES for 3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide is [H]/N=C(/Cc1c[nH]c2ccc(Br)cc12)C(=O)NCCCCCS.
What is the InChIKey of 3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide?
The InChIKey is FHTXANBXONPFIP-JXAWBTAJSA-N. The full InChI is InChI=1S/C16H20BrN3OS/c17-12-4-5-15-13(9-12)11(10-20-15)8-14(18)16(21)19-6-2-1-3-7-22/h4-5,9-10,18,20,22H,1-3,6-8H2,(H,19,21)/b18-14-.
What are the key properties of 3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide?
3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide has a molecular weight of 382.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1H-indol-3-yl)-2-imino-N-(5-sulfanylpentyl)propanamide is sourced from PubChem (CID 89233953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).