2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol

C21H26N2OS — CID 142868442

IUPAC2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol
SMILESCC(C)(C)c1ccc(SNC(CO)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H26N2OS/c1-21(2,3)16-8-10-18(11-9-16)25-23-17(14-24)12-15-13-22-20-7-5-4-6-19(15)20/h4-11,13,17,22-24H,12,14H2,1-3H3
InChIKeyXQXVRBALVQNLKB-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.67
Rot. Bonds6

About 2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol

2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol (PubChem CID 142868442) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol
PubChem CID142868442
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol
SMILESCC(C)(C)c1ccc(SNC(CO)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H26N2OS/c1-21(2,3)16-8-10-18(11-9-16)25-23-17(14-24)12-15-13-22-20-7-5-4-6-19(15)20/h4-11,13,17,22-24H,12,14H2,1-3H3
InChIKeyXQXVRBALVQNLKB-UHFFFAOYSA-N
XLogP4.67
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
(2S)-1-(1H-indol-3-yl)-N-methylbutan-2-amine
CID 96657140
(2R)-3-(1H-indol-3-yl)-2-[[(1R)-1-thiophen-2-ylethyl]amino]propan-1-ol
CID 97232173
2-benzyl-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-phenylpropanamide
CID 10716621
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 166232780
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
(2R)-2-(1H-indol-3-ylmethylamino)propan-1-ol
CID 114985544
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5-dimethylthiophene-2-carboxamide
CID 124516062
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol (CID 142868442) is 2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol is CC(C)(C)c1ccc(SNC(CO)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol?
The InChIKey is XQXVRBALVQNLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-21(2,3)16-8-10-18(11-9-16)25-23-17(14-24)12-15-13-22-20-7-5-4-6-19(15)20/h4-11,13,17,22-24H,12,14H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol?
2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol has a molecular weight of 354.52 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 142868442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).