tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate

C27H31N3O4 — CID 174489341

IUPACtert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)C1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIInChI=1S/C27H31N3O4/c1-27(2,3)34-26(32)30(13-12-20-17-28-24-7-5-4-6-23(20)24)22-15-19-10-8-18(14-21(19)16-22)9-11-25(31)29-33/h4-11,14,17,22,28,33H,12-13,15-16H2,1-3H3,(H,29,31)/b11-9+
InChIKeyVCOFAKHUSLWMDH-PKNBQFBNSA-N
MW461.56 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 174489341) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID174489341
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nametert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)C1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIInChI=1S/C27H31N3O4/c1-27(2,3)34-26(32)30(13-12-20-17-28-24-7-5-4-6-23(20)24)22-15-19-10-8-18(14-21(19)16-22)9-11-25(31)29-33/h4-11,14,17,22,28,33H,12-13,15-16H2,1-3H3,(H,29,31)/b11-9+
InChIKeyVCOFAKHUSLWMDH-PKNBQFBNSA-N
XLogP4.63
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

tert-butyl formate;tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 174489340
(E)-N-hydroxy-3-[2-[2-(1H-indol-3-yl)ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58613709
N-hydroxy-3-[1-[(2-hydroxy-2-methylpropyl)-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838702
N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 58614448
N-hydroxy-3-[1-[(2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838938
4-hydroxy-N-[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 76838363
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838721
N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-2-carboxamide
CID 58614103
(E)-N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-(2-phenylethylcarbamoyl)amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 58614526
3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
CID 76838850
N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
CID 76838719

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate (CID 174489341) is tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1c[nH]c2ccccc12)C1Cc2ccc(/C=C/C(=O)NO)cc2C1.
What is the InChIKey of tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is VCOFAKHUSLWMDH-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(2,3)34-26(32)30(13-12-20-17-28-24-7-5-4-6-23(20)24)22-15-19-10-8-18(14-21(19)16-22)9-11-25(31)29-33/h4-11,14,17,22,28,33H,12-13,15-16H2,1-3H3,(H,29,31)/b11-9+.
What are the key properties of tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-2-yl]-N-[2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 174489341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).