3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide

C22H22N2O3 — CID 74428987

IUPAC3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
SMILESO=C(NC(CO)Cc1c[nH]c2ccccc12)c1cccc(C#CCCO)c1
InChIInChI=1S/C22H22N2O3/c25-11-4-3-6-16-7-5-8-17(12-16)22(27)24-19(15-26)13-18-14-23-21-10-2-1-9-20(18)21/h1-2,5,7-10,12,14,19,23,25-26H,4,11,13,15H2,(H,24,27)
InChIKeyBNDRQNPCWJKSTA-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.24
Rot. Bonds6

About 3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide

3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide (PubChem CID 74428987) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
PubChem CID74428987
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
SMILESO=C(NC(CO)Cc1c[nH]c2ccccc12)c1cccc(C#CCCO)c1
InChIInChI=1S/C22H22N2O3/c25-11-4-3-6-16-7-5-8-17(12-16)22(27)24-19(15-26)13-18-14-23-21-10-2-1-9-20(18)21/h1-2,5,7-10,12,14,19,23,25-26H,4,11,13,15H2,(H,24,27)
InChIKeyBNDRQNPCWJKSTA-UHFFFAOYSA-N
XLogP2.24
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid
CID 25207554
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 58831981
3-[[benzyl(methyl)amino]methyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71035632
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(naphthalen-2-ylsulfinylamino)benzamide
CID 140999561
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(5-hydroxypent-1-ynyl)benzamide
CID 68887959
2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 74428984
2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 25207386
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
CID 25205294
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 68883293
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-methyl-3-(3-propan-2-ylphenyl)benzamide
CID 58832177

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide (CID 74428987) is 3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide is O=C(NC(CO)Cc1c[nH]c2ccccc12)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide?
The InChIKey is BNDRQNPCWJKSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-11-4-3-6-16-7-5-8-17(12-16)22(27)24-19(15-26)13-18-14-23-21-10-2-1-9-20(18)21/h1-2,5,7-10,12,14,19,23,25-26H,4,11,13,15H2,(H,24,27).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide?
3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide has a molecular weight of 362.43 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide is sourced from PubChem (CID 74428987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).