4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid

C28H30N2O3 — CID 167472335

IUPAC4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid
SMILESCC#Cc1cc(C)c2[nH]ccc2c1CN1CCC2(CCCO2)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H30N2O3/c1-3-5-22-16-19(2)26-23(10-13-29-26)24(22)18-30-14-12-28(11-4-15-33-28)17-25(30)20-6-8-21(9-7-20)27(31)32/h6-10,13,16,25,29H,4,11-12,14-15,17-18H2,1-2H3,(H,31,32)/t25-,28?/m0/s1
InChIKeyVICNUKVIOWREHR-ALLRNTDFSA-N
MW442.56 g/mol
LogP5.43
Rot. Bonds4

About 4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid

4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid (PubChem CID 167472335) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid
PubChem CID167472335
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid
SMILESCC#Cc1cc(C)c2[nH]ccc2c1CN1CCC2(CCCO2)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H30N2O3/c1-3-5-22-16-19(2)26-23(10-13-29-26)24(22)18-30-14-12-28(11-4-15-33-28)17-25(30)20-6-8-21(9-7-20)27(31)32/h6-10,13,16,25,29H,4,11-12,14-15,17-18H2,1-2H3,(H,31,32)/t25-,28?/m0/s1
InChIKeyVICNUKVIOWREHR-ALLRNTDFSA-N
XLogP5.43
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5R,7S)-8-[[7-methyl-5-(trideuteriomethoxy)-1H-indol-4-yl]methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid
CID 172515527
8-[(5,7-dimethyl-1H-indol-4-yl)methyl]-7-phenyl-1-oxa-8-azaspiro[4.5]decane
CID 172515578
(2,2,2-trifluoroacetyl) 4-[(5R,7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoate
CID 167472433
N-[4-[8-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]phenyl]formamide
CID 176842246
(7S)-8-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-(4-methylsulfanylphenyl)-1-oxa-8-azaspiro[4.5]decane
CID 174347203
4-[4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]benzoic acid
CID 166158504
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4,4-dimethylpiperidin-2-yl]benzoic acid
CID 90466446
4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 178046966
4-[(6S)-7-[[5-(dimethylamino)-7-methyl-1H-indol-4-yl]methyl]-2-fluoro-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 178046956
4-[(6S)-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-oxo-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 166158725
4-[4-ethyl-4-fluoro-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158270
4-[(6R)-2-fluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-methyl-7-azaspiro[3.5]nonan-6-yl]benzoic acid
CID 168994269

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid?
The IUPAC name of 4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid (CID 167472335) is 4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid.
What is the SMILES notation for 4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid?
The canonical SMILES for 4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid is CC#Cc1cc(C)c2[nH]ccc2c1CN1CCC2(CCCO2)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid?
The InChIKey is VICNUKVIOWREHR-ALLRNTDFSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-3-5-22-16-19(2)26-23(10-13-29-26)24(22)18-30-14-12-28(11-4-15-33-28)17-25(30)20-6-8-21(9-7-20)27(31)32/h6-10,13,16,25,29H,4,11-12,14-15,17-18H2,1-2H3,(H,31,32)/t25-,28?/m0/s1.
What are the key properties of 4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid?
4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid has a molecular weight of 442.56 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-8-[(7-methyl-5-prop-1-ynyl-1H-indol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-7-yl]benzoic acid is sourced from PubChem (CID 167472335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).