[2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid

C18H18IN3O3 — CID 89387585

IUPAC[2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid
SMILESO=C(O)NCC(c1c[nH]c2ccc(I)cc12)N(O)Cc1ccccc1
InChIInChI=1S/C18H18IN3O3/c19-13-6-7-16-14(8-13)15(9-20-16)17(10-21-18(23)24)22(25)11-12-4-2-1-3-5-12/h1-9,17,20-21,25H,10-11H2,(H,23,24)
InChIKeyVNFBKPVKJHFVHJ-UHFFFAOYSA-N
MW451.26 g/mol
LogP3.97
Rot. Bonds6

About [2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid

[2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid (PubChem CID 89387585) has the molecular formula C18H18IN3O3 and a molecular weight of 451.26 g/mol. Its IUPAC name is [2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid
PubChem CID89387585
Molecular FormulaC18H18IN3O3
Molecular Weight451.26 g/mol
Exact Mass451.04
IUPAC Name[2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid
SMILESO=C(O)NCC(c1c[nH]c2ccc(I)cc12)N(O)Cc1ccccc1
InChIInChI=1S/C18H18IN3O3/c19-13-6-7-16-14(8-13)15(9-20-16)17(10-21-18(23)24)22(25)11-12-4-2-1-3-5-12/h1-9,17,20-21,25H,10-11H2,(H,23,24)
InChIKeyVNFBKPVKJHFVHJ-UHFFFAOYSA-N
XLogP3.97
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-amino-2-(5-bromo-1H-indol-3-yl)ethyl]carbamic acid
CID 71223546
tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate
CID 158629978
N-[3-amino-1-(1H-indol-3-yl)-3-oxopropyl]-N-[(3,5-dimethylphenyl)methyl]benzamide
CID 67827775
N-[2-(1H-indol-3-yl)-2-phenylethyl]thiophene-2-carboxamide
CID 4880396
N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-phenylbutanamide
CID 46471647
4-(dimethylamino)-4-(1H-indol-3-yl)-2-methylbutanoic acid
CID 116908267
2-[2-(dimethylamino)ethylamino]-2-(5-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 42650547
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51154964
N-[3,5-dimethyl-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]phenyl]-2-phenylacetamide
CID 142086189
(2R)-2-[[1-(5-methoxy-1H-indol-3-yl)-2-phenylethyl]amino]-2-phenylacetic acid
CID 54203578
N-benzyl-3-(1H-indol-3-yl)-3-(4-methylphenyl)propanamide
CID 46131344
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylbenzamide
CID 35180736

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid?
The IUPAC name of [2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid (CID 89387585) is [2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid.
What is the SMILES notation for [2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid?
The canonical SMILES for [2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid is O=C(O)NCC(c1c[nH]c2ccc(I)cc12)N(O)Cc1ccccc1.
What is the InChIKey of [2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid?
The InChIKey is VNFBKPVKJHFVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O3/c19-13-6-7-16-14(8-13)15(9-20-16)17(10-21-18(23)24)22(25)11-12-4-2-1-3-5-12/h1-9,17,20-21,25H,10-11H2,(H,23,24).
What are the key properties of [2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid?
[2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid has a molecular weight of 451.26 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(hydroxy)amino]-2-(5-iodo-1H-indol-3-yl)ethyl]carbamic acid is sourced from PubChem (CID 89387585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).