tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate

C25H34N2O6 — CID 154513962

IUPACtert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate
SMILESCOc1cc2c([C@H]3CCC[C@@H](NC(=O)[C@@H]4CCCO4)C3)cn(C(=O)OC(C)(C)C)c2cc1O
InChIInChI=1S/C25H34N2O6/c1-25(2,3)33-24(30)27-14-18(17-12-22(31-4)20(28)13-19(17)27)15-7-5-8-16(11-15)26-23(29)21-9-6-10-32-21/h12-16,21,28H,5-11H2,1-4H3,(H,26,29)/t15-,16+,21-/m0/s1
InChIKeyJMDRZYUDOLINDH-MRUHUIDDSA-N
MW458.56 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate

tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate (PubChem CID 154513962) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate
PubChem CID154513962
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Nametert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate
SMILESCOc1cc2c([C@H]3CCC[C@@H](NC(=O)[C@@H]4CCCO4)C3)cn(C(=O)OC(C)(C)C)c2cc1O
InChIInChI=1S/C25H34N2O6/c1-25(2,3)33-24(30)27-14-18(17-12-22(31-4)20(28)13-19(17)27)15-7-5-8-16(11-15)26-23(29)21-9-6-10-32-21/h12-16,21,28H,5-11H2,1-4H3,(H,26,29)/t15-,16+,21-/m0/s1
InChIKeyJMDRZYUDOLINDH-MRUHUIDDSA-N
XLogP4.46
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate with MolForge

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Related Compounds

2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid
CID 126522936
(2S)-N-[(1S,3R)-3-(6-butoxy-5-methoxy-1H-indol-3-yl)cyclohexyl]oxolane-2-carboxamide
CID 126553136
(2S)-N-[(1R,3S)-3-(5-methoxy-1H-indol-3-yl)cyclohexyl]oxolane-2-carboxamide;molecular hydrogen
CID 145244044
N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]oxolane-2-carboxamide
CID 108555226
(2S)-N-[(1R,3S)-3-(5-methyl-1H-indol-3-yl)cyclohexyl]oxolane-2-carboxamide
CID 126553219
tert-butyl N-[(1R,3S)-3-(2-methoxyphenyl)cyclohexyl]carbamate
CID 139378064
(2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide
CID 126553234
(2S)-N-cyclopentyloxolane-2-carboxamide
CID 7368997
(2R)-N-cyclopentyloxolane-2-carboxamide
CID 7368998
tert-butyl 2-(cyclopropylcarbamoyl)morpholine-4-carboxylate
CID 59494690
(2R)-N-cyclopropyloxolane-2-carboxamide
CID 40569533
N-(3-tert-butyl-4-methoxyphenyl)oxolane-2-carboxamide
CID 110776693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate (CID 154513962) is tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate is COc1cc2c([C@H]3CCC[C@@H](NC(=O)[C@@H]4CCCO4)C3)cn(C(=O)OC(C)(C)C)c2cc1O.
What is the InChIKey of tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate?
The InChIKey is JMDRZYUDOLINDH-MRUHUIDDSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-25(2,3)33-24(30)27-14-18(17-12-22(31-4)20(28)13-19(17)27)15-7-5-8-16(11-15)26-23(29)21-9-6-10-32-21/h12-16,21,28H,5-11H2,1-4H3,(H,26,29)/t15-,16+,21-/m0/s1.
What are the key properties of tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate?
tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate is sourced from PubChem (CID 154513962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).