N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide

C21H20N2O3 — CID 68883293

IUPACN-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide
SMILESCC(c1c[nH]c2ccccc12)[C@@H](O)NC(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C21H20N2O3/c1-14(18-13-22-19-10-3-2-9-17(18)19)20(25)23-21(26)16-8-4-6-15(12-16)7-5-11-24/h2-4,6,8-10,12-14,20,22,24-25H,11H2,1H3,(H,23,26)/t14?,20-/m1/s1
InChIKeyVZPCROWBCLZHRD-YBMSBYLISA-N
MW348.40 g/mol
LogP2.36
Rot. Bonds4

About N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide

N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide (PubChem CID 68883293) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide
PubChem CID68883293
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide
SMILESCC(c1c[nH]c2ccccc12)[C@@H](O)NC(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C21H20N2O3/c1-14(18-13-22-19-10-3-2-9-17(18)19)20(25)23-21(26)16-8-4-6-15(12-16)7-5-11-24/h2-4,6,8-10,12-14,20,22,24-25H,11H2,1H3,(H,23,26)/t14?,20-/m1/s1
InChIKeyVZPCROWBCLZHRD-YBMSBYLISA-N
XLogP2.36
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(5-hydroxypent-1-ynyl)benzamide
CID 68887959
3-(3-hydroxyprop-1-ynyl)-N-(1-naphthalen-1-ylethyl)benzamide
CID 155963043
3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 74428987
5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide
CID 57454806
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid
CID 25207554
methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 60816558
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 157397861
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide
CID 69332033
3-(3-hydroxyprop-1-ynyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104764817
3-(3-hydroxyprop-1-ynyl)-N-(1-methylcyclopentyl)benzamide
CID 64687881
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propan-2-yloxybenzamide
CID 68884823
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide?
The IUPAC name of N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide (CID 68883293) is N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide.
What is the SMILES notation for N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide?
The canonical SMILES for N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide is CC(c1c[nH]c2ccccc12)[C@@H](O)NC(=O)c1cccc(C#CCO)c1.
What is the InChIKey of N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide?
The InChIKey is VZPCROWBCLZHRD-YBMSBYLISA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14(18-13-22-19-10-3-2-9-17(18)19)20(25)23-21(26)16-8-4-6-15(12-16)7-5-11-24/h2-4,6,8-10,12-14,20,22,24-25H,11H2,1H3,(H,23,26)/t14?,20-/m1/s1.
What are the key properties of N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide?
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide has a molecular weight of 348.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide is sourced from PubChem (CID 68883293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).