2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid

C27H38N2O6 — CID 126522936

IUPAC2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid
SMILESCOc1cc2c([C@H]3CCC[C@@H](NC(=O)C4CCCO4)C3)c(C(C)(C)C)n(C(=O)O)c2cc1CCO
InChIInChI=1S/C27H38N2O6/c1-27(2,3)24-23(17-7-5-8-18(13-17)28-25(31)21-9-6-12-35-21)19-15-22(34-4)16(10-11-30)14-20(19)29(24)26(32)33/h14-15,17-18,21,30H,5-13H2,1-4H3,(H,28,31)(H,32,33)/t17-,18+,21?/m0/s1
InChIKeyANBVFSGZSBKVKI-GARIHTGFSA-N
MW486.61 g/mol
LogP4.33
Rot. Bonds6

About 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid

2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid (PubChem CID 126522936) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid
PubChem CID126522936
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Name2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid
SMILESCOc1cc2c([C@H]3CCC[C@@H](NC(=O)C4CCCO4)C3)c(C(C)(C)C)n(C(=O)O)c2cc1CCO
InChIInChI=1S/C27H38N2O6/c1-27(2,3)24-23(17-7-5-8-18(13-17)28-25(31)21-9-6-12-35-21)19-15-22(34-4)16(10-11-30)14-20(19)29(24)26(32)33/h14-15,17-18,21,30H,5-13H2,1-4H3,(H,28,31)(H,32,33)/t17-,18+,21?/m0/s1
InChIKeyANBVFSGZSBKVKI-GARIHTGFSA-N
XLogP4.33
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 6-hydroxy-5-methoxy-3-[(1S,3R)-3-[[(2S)-oxolane-2-carbonyl]amino]cyclohexyl]indole-1-carboxylate
CID 154513962
(2S)-N-[(1S,3R)-3-(6-butoxy-5-methoxy-1H-indol-3-yl)cyclohexyl]oxolane-2-carboxamide
CID 126553136
N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]oxolane-2-carboxamide
CID 110788043
N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]oxolane-2-carboxamide
CID 108555226
(2S)-N-[(1R,3S)-3-(5-methoxy-1H-indol-3-yl)cyclohexyl]oxolane-2-carboxamide;molecular hydrogen
CID 145244044
N-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]oxolane-2-carboxamide
CID 110789647
(2S)-N-[(1R,3S)-3-(5-methyl-1H-indol-3-yl)cyclohexyl]oxolane-2-carboxamide
CID 126553219
N-(3-tert-butyl-4-methoxyphenyl)oxolane-2-carboxamide
CID 110776693
(2R)-N-cyclopentyloxolane-2-carboxamide
CID 7368998
(2S)-N-cyclopentyloxolane-2-carboxamide
CID 7368997
(2S)-N-[(1S,3R)-3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]oxolane-2-carboxamide
CID 126553234
(2R)-N-cyclopropyloxolane-2-carboxamide
CID 40569533

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid (CID 126522936) is 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid is COc1cc2c([C@H]3CCC[C@@H](NC(=O)C4CCCO4)C3)c(C(C)(C)C)n(C(=O)O)c2cc1CCO.
What is the InChIKey of 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid?
The InChIKey is ANBVFSGZSBKVKI-GARIHTGFSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-27(2,3)24-23(17-7-5-8-18(13-17)28-25(31)21-9-6-12-35-21)19-15-22(34-4)16(10-11-30)14-20(19)29(24)26(32)33/h14-15,17-18,21,30H,5-13H2,1-4H3,(H,28,31)(H,32,33)/t17-,18+,21?/m0/s1.
What are the key properties of 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid?
2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid has a molecular weight of 486.61 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2-hydroxyethyl)-5-methoxy-3-[(1S,3R)-3-(oxolane-2-carbonylamino)cyclohexyl]indole-1-carboxylic acid is sourced from PubChem (CID 126522936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).