tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate

C23H28BrN3O4 — CID 25005715

IUPACtert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate
SMILESCOc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(28)26-13-21(19-12-25-20-10-7-16(24)11-18(19)20)27(29)14-15-5-8-17(30-4)9-6-15/h5-12,21,25,29H,13-14H2,1-4H3,(H,26,28)
InChIKeyKLHBYDWIHVKENU-UHFFFAOYSA-N
MW490.40 g/mol
LogP5.40
Rot. Bonds7

About tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate

tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate (PubChem CID 25005715) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate
PubChem CID25005715
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC Nametert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate
SMILESCOc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(28)26-13-21(19-12-25-20-10-7-16(24)11-18(19)20)27(29)14-15-5-8-17(30-4)9-6-15/h5-12,21,25,29H,13-14H2,1-4H3,(H,26,28)
InChIKeyKLHBYDWIHVKENU-UHFFFAOYSA-N
XLogP5.40
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[2-[[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 90670110
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(2Z)-3-[4-(3-aminopropoxy)-3-bromophenyl]-2-hydroxyimino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
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2-(5-bromo-2-methyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;hydrochloride
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6-bromo-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
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CID 11965114

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate (CID 25005715) is tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate is COc1ccc(CN(O)C(CNC(=O)OC(C)(C)C)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate?
The InChIKey is KLHBYDWIHVKENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(28)26-13-21(19-12-25-20-10-7-16(24)11-18(19)20)27(29)14-15-5-8-17(30-4)9-6-15/h5-12,21,25,29H,13-14H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate?
tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate has a molecular weight of 490.40 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[hydroxy-[(4-methoxyphenyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 25005715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).