N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide

C21H23IN2O3 — CID 69332033

IUPACN-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide
SMILESCCCOc1ccc(I)cc1C(=O)NC(O)[C@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C21H23IN2O3/c1-3-10-27-19-9-8-14(22)11-16(19)21(26)24-20(25)13(2)17-12-23-18-7-5-4-6-15(17)18/h4-9,11-13,20,23,25H,3,10H2,1-2H3,(H,24,26)/t13-,20?/m1/s1
InChIKeyPSWXRFUMYMIPOB-CRIUFTBBSA-N
MW478.33 g/mol
LogP4.41
Rot. Bonds7

About N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide

N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide (PubChem CID 69332033) has the molecular formula C21H23IN2O3 and a molecular weight of 478.33 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide
PubChem CID69332033
Molecular FormulaC21H23IN2O3
Molecular Weight478.33 g/mol
Exact Mass478.08
IUPAC NameN-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide
SMILESCCCOc1ccc(I)cc1C(=O)NC(O)[C@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C21H23IN2O3/c1-3-10-27-19-9-8-14(22)11-16(19)21(26)24-20(25)13(2)17-12-23-18-7-5-4-6-15(17)18/h4-9,11-13,20,23,25H,3,10H2,1-2H3,(H,24,26)/t13-,20?/m1/s1
InChIKeyPSWXRFUMYMIPOB-CRIUFTBBSA-N
XLogP4.41
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propan-2-yloxybenzamide
CID 68884823
5-(3,4-difluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide
CID 90994248
5-(3-cyano-4-fluorophenyl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide
CID 91289979
5-(5-cyanothiophen-2-yl)-N-[(3R)-1-hydroxy-3-(1H-indol-3-yl)butan-2-yl]-2-propoxybenzamide
CID 69332672
N-[1-hydroxy-2-(1H-indol-3-yl)ethyl]-5-(3-phenylphenyl)-2-propoxybenzamide
CID 143405655
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
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 68883293
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832069
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
methyl 5-iodo-2-propoxybenzoate
CID 69136629
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(hydroxymethyl)phenyl]-2-propoxybenzamide
CID 58832033
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(5-hydroxypent-1-ynyl)benzamide
CID 68887959

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide?
The IUPAC name of N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide (CID 69332033) is N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide?
The canonical SMILES for N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide is CCCOc1ccc(I)cc1C(=O)NC(O)[C@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide?
The InChIKey is PSWXRFUMYMIPOB-CRIUFTBBSA-N. The full InChI is InChI=1S/C21H23IN2O3/c1-3-10-27-19-9-8-14(22)11-16(19)21(26)24-20(25)13(2)17-12-23-18-7-5-4-6-15(17)18/h4-9,11-13,20,23,25H,3,10H2,1-2H3,(H,24,26)/t13-,20?/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide?
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide has a molecular weight of 478.33 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide is sourced from PubChem (CID 69332033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).