3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid

C18H25N3O6S — CID 147619567

IUPAC3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid
SMILESCC(=O)c1c(O)[nH]c2ccc(S(=O)(=O)N(CCCNC(=O)O)CC(C)C)cc12
InChIInChI=1S/C18H25N3O6S/c1-11(2)10-21(8-4-7-19-18(24)25)28(26,27)13-5-6-15-14(9-13)16(12(3)22)17(23)20-15/h5-6,9,11,19-20,23H,4,7-8,10H2,1-3H3,(H,24,25)
InChIKeyIJCNSZFQDNUCRO-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.38
Rot. Bonds9

About 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid

3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid (PubChem CID 147619567) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid
PubChem CID147619567
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid
SMILESCC(=O)c1c(O)[nH]c2ccc(S(=O)(=O)N(CCCNC(=O)O)CC(C)C)cc12
InChIInChI=1S/C18H25N3O6S/c1-11(2)10-21(8-4-7-19-18(24)25)28(26,27)13-5-6-15-14(9-13)16(12(3)22)17(23)20-15/h5-6,9,11,19-20,23H,4,7-8,10H2,1-3H3,(H,24,25)
InChIKeyIJCNSZFQDNUCRO-UHFFFAOYSA-N
XLogP2.38
TPSA139.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid 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

3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
CID 142959686
[3-hydroxy-4-[[2-hydroxy-3-(2-methylbutyliminomethyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 154298701
3-amino-4-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587375
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[[2-hydroxy-3-(C-methyl-N-propan-2-ylcarbonimidoyl)-1H-indol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 135693555
3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid
CID 90997966
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
3-acetyl-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 60539379
N-(2-aminoethyl)-6-(diethylsulfamoyl)-2-oxo-1H-quinoline-4-carboxamide;hydrochloride
CID 119384301
N-(3-aminopropyl)-N-(2-methylpropyl)-4-oxochromene-6-sulfonamide
CID 89093773
2-chloro-5-(dimethylsulfamoyl)-N-(4-methylpentyl)benzamide
CID 32612809
2-[(3-amino-4-bromophenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 115328962

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid?
The IUPAC name of 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid (CID 147619567) is 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid.
What is the SMILES notation for 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid?
The canonical SMILES for 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid is CC(=O)c1c(O)[nH]c2ccc(S(=O)(=O)N(CCCNC(=O)O)CC(C)C)cc12.
What is the InChIKey of 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid?
The InChIKey is IJCNSZFQDNUCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-11(2)10-21(8-4-7-19-18(24)25)28(26,27)13-5-6-15-14(9-13)16(12(3)22)17(23)20-15/h5-6,9,11,19-20,23H,4,7-8,10H2,1-3H3,(H,24,25).
What are the key properties of 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid?
3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid has a molecular weight of 411.48 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid is sourced from PubChem (CID 147619567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).