3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one

C26H36N2O3 — CID 121257442

IUPAC3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C(C)CC2(C)CC1CC(C)(O)C2)c1c[nH]c2cccc(OC3CC3)c12
InChIInChI=1S/C26H36N2O3/c1-16(20-14-27-21-6-5-7-22(24(20)21)31-19-8-9-19)10-23(29)28-17(2)11-25(3)12-18(28)13-26(4,30)15-25/h5-7,14,16-19,27,30H,8-13,15H2,1-4H3
InChIKeyQKCZXOAQRRSXEK-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.13
Rot. Bonds5

About 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one

3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one (PubChem CID 121257442) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one
PubChem CID121257442
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C(C)CC2(C)CC1CC(C)(O)C2)c1c[nH]c2cccc(OC3CC3)c12
InChIInChI=1S/C26H36N2O3/c1-16(20-14-27-21-6-5-7-22(24(20)21)31-19-8-9-19)10-23(29)28-17(2)11-25(3)12-18(28)13-26(4,30)15-25/h5-7,14,16-19,27,30H,8-13,15H2,1-4H3
InChIKeyQKCZXOAQRRSXEK-UHFFFAOYSA-N
XLogP5.13
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one with MolForge

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Related Compounds

2-amino-N-[(2R)-1-(4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 22862453
cis-(1S,2R)-N,N-diethyl-2-[[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]methyl]-1-phenylcyclopropane-1-carboxamide
CID 44342906
(R)-4-((R)-1-(7-phenylquinolin-5-yloxy)ethyl)pyrrolidin-2-one
CID 71237983
N-methyl-N-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]acetamide
CID 71241920
N-ethyl-N-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]acetamide
CID 71241927
(1S)-N,N-diethyl-2-[[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]methyl]-1-phenylcyclopropane-1-carboxamide
CID 44404551
(R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-6-(3-(piperidin-1-yl)propoxy)-1H-indol-3-yl)acetamide
CID 44439823
(R)-N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-6-(4-(piperidin-1-yl)butoxy)-1H-indol-3-yl)acetamide
CID 44439825
8-Azaspiro(4.5)decane-7,9-dione, 8-(4-(4-(5-methoxy-1H-indol-3-yl)-1-piperidinyl)butyl)-
CID 3088095
8-Azaspiro(4.5)decane-7,9-dione, 8-(4-(3,6-dihydro-4-(5-methoxy-1H-indol-3-yl)-1(2H)-pyridinyl)butyl)-
CID 3088097
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-phenylbutanamide
CID 4834989
(3S,6S)-3-benzyl-6-[(6-methoxy-1H-indol-3-yl)methyl]piperazine-2,5-dione
CID 44451672

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one?
The IUPAC name of 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one (CID 121257442) is 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one.
What is the SMILES notation for 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one?
The canonical SMILES for 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one is CC(CC(=O)N1C(C)CC2(C)CC1CC(C)(O)C2)c1c[nH]c2cccc(OC3CC3)c12.
What is the InChIKey of 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one?
The InChIKey is QKCZXOAQRRSXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-16(20-14-27-21-6-5-7-22(24(20)21)31-19-8-9-19)10-23(29)28-17(2)11-25(3)12-18(28)13-26(4,30)15-25/h5-7,14,16-19,27,30H,8-13,15H2,1-4H3.
What are the key properties of 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one?
3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one has a molecular weight of 424.59 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropyloxy-1H-indol-3-yl)-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one is sourced from PubChem (CID 121257442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).