tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate

C26H31N3O5 — CID 90670109

IUPACtert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate
SMILESCn1cc(C[C@@H](COc2ccc(/C=C/C(=O)NO)cc2)NC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C26H31N3O5/c1-26(2,3)34-25(31)27-20(15-19-16-29(4)23-8-6-5-7-22(19)23)17-33-21-12-9-18(10-13-21)11-14-24(30)28-32/h5-14,16,20,32H,15,17H2,1-4H3,(H,27,31)(H,28,30)/b14-11+/t20-/m0/s1
InChIKeyUPYLGHVFTBLGQX-IXDOJHRFSA-N
MW465.55 g/mol
LogP4.21
Rot. Bonds8

About tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate (PubChem CID 90670109) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate
PubChem CID90670109
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Nametert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate
SMILESCn1cc(C[C@@H](COc2ccc(/C=C/C(=O)NO)cc2)NC(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C26H31N3O5/c1-26(2,3)34-25(31)27-20(15-19-16-29(4)23-8-6-5-7-22(19)23)17-33-21-12-9-18(10-13-21)11-14-24(30)28-32/h5-14,16,20,32H,15,17H2,1-4H3,(H,27,31)(H,28,30)/b14-11+/t20-/m0/s1
InChIKeyUPYLGHVFTBLGQX-IXDOJHRFSA-N
XLogP4.21
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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GR 46611
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methyl (2E)-2-{[1-(2-phenoxyethyl)-1H-indol-3-yl]methylidene}hydrazinecarboxylate
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3-acetyl-2-(4-ethoxyphenyl)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-5-one
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N-(2-ethoxybenzyl)-3-(1-methyl-1H-indol-3-yl)propanamide
CID 4429356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate (CID 90670109) is tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate is Cn1cc(C[C@@H](COc2ccc(/C=C/C(=O)NO)cc2)NC(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate?
The InChIKey is UPYLGHVFTBLGQX-IXDOJHRFSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-26(2,3)34-25(31)27-20(15-19-16-29(4)23-8-6-5-7-22(19)23)17-33-21-12-9-18(10-13-21)11-14-24(30)28-32/h5-14,16,20,32H,15,17H2,1-4H3,(H,27,31)(H,28,30)/b14-11+/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate has a molecular weight of 465.55 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenoxy]-3-(1-methylindol-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 90670109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).