ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate

C26H38FN3O4 — CID 177288989

IUPACethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc([C@@H]3CCOC(C)(C)C3)cc(F)c2n1[C@@]1(C(N)C(C)(C)NO)C[C@@H]1C
InChIInChI=1S/C26H38FN3O4/c1-7-33-22(31)20-12-18-10-17(16-8-9-34-24(3,4)14-16)11-19(27)21(18)30(20)26(13-15(26)2)23(28)25(5,6)29-32/h10-12,15-16,23,29,32H,7-9,13-14,28H2,1-6H3/t15-,16+,23?,26-/m0/s1
InChIKeyYYDXELNYIZEQFU-DNNSZIGOSA-N
MW475.61 g/mol
LogP4.45
Rot. Bonds7

About ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate

ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate (PubChem CID 177288989) has the molecular formula C26H38FN3O4 and a molecular weight of 475.61 g/mol. Its IUPAC name is ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate
PubChem CID177288989
Molecular FormulaC26H38FN3O4
Molecular Weight475.61 g/mol
Exact Mass475.28
IUPAC Nameethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc([C@@H]3CCOC(C)(C)C3)cc(F)c2n1[C@@]1(C(N)C(C)(C)NO)C[C@@H]1C
InChIInChI=1S/C26H38FN3O4/c1-7-33-22(31)20-12-18-10-17(16-8-9-34-24(3,4)14-16)11-19(27)21(18)30(20)26(13-15(26)2)23(28)25(5,6)29-32/h10-12,15-16,23,29,32H,7-9,13-14,28H2,1-6H3/t15-,16+,23?,26-/m0/s1
InChIKeyYYDXELNYIZEQFU-DNNSZIGOSA-N
XLogP4.45
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate?
The IUPAC name of ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate (CID 177288989) is ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate?
The canonical SMILES for ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate is CCOC(=O)c1cc2cc([C@@H]3CCOC(C)(C)C3)cc(F)c2n1[C@@]1(C(N)C(C)(C)NO)C[C@@H]1C.
What is the InChIKey of ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate?
The InChIKey is YYDXELNYIZEQFU-DNNSZIGOSA-N. The full InChI is InChI=1S/C26H38FN3O4/c1-7-33-22(31)20-12-18-10-17(16-8-9-34-24(3,4)14-16)11-19(27)21(18)30(20)26(13-15(26)2)23(28)25(5,6)29-32/h10-12,15-16,23,29,32H,7-9,13-14,28H2,1-6H3/t15-,16+,23?,26-/m0/s1.
What are the key properties of ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate?
ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S,2S)-1-[1-amino-2-(hydroxyamino)-2-methylpropyl]-2-methylcyclopropyl]-5-[(4R)-2,2-dimethyloxan-4-yl]-7-fluoroindole-2-carboxylate is sourced from PubChem (CID 177288989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).