N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide

C21H28N2O2 — CID 95635245

IUPACN-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide
SMILESCN(C(=O)CCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C21H28N2O2/c1-21(2)19(16-11-12-25-20(16)21)23(3)18(24)10-6-7-14-13-22-17-9-5-4-8-15(14)17/h4-5,8-9,13,16,19-20,22H,6-7,10-12H2,1-3H3/t16-,19-,20+/m1/s1
InChIKeyKCGWLZHYQRWVFW-AHRSYUTCSA-N
MW340.47 g/mol
LogP3.76
Rot. Bonds5

About N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide

N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide (PubChem CID 95635245) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide
PubChem CID95635245
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC NameN-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide
SMILESCN(C(=O)CCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C
InChIInChI=1S/C21H28N2O2/c1-21(2)19(16-11-12-25-20(16)21)23(3)18(24)10-6-7-14-13-22-17-9-5-4-8-15(14)17/h4-5,8-9,13,16,19-20,22H,6-7,10-12H2,1-3H3/t16-,19-,20+/m1/s1
InChIKeyKCGWLZHYQRWVFW-AHRSYUTCSA-N
XLogP3.76
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide
CID 124810322
N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide
CID 95635247
(1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 100909893
(1S,5R,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97043722
N-(2-hydroxy-2-methylpropyl)-4-(1H-indol-3-yl)-N-methylbutanamide
CID 79270948
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1H-indol-3-yl)propanamide
CID 91783422
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
CID 111989460
2-[4-(1H-indol-3-yl)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119192587
N,N-bis(cyanomethyl)-4-(1H-indol-3-yl)butanamide
CID 43582543
4-(1H-indol-3-yl)butanamide
CID 588715
N-cyclopropyl-2-(1H-indol-3-yl)-N-methylacetamide
CID 43421962
4-(1H-indol-3-yl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide
CID 38304184

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide?
The IUPAC name of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide (CID 95635245) is N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide.
What is the SMILES notation for N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide?
The canonical SMILES for N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide is CN(C(=O)CCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C.
What is the InChIKey of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide?
The InChIKey is KCGWLZHYQRWVFW-AHRSYUTCSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-21(2)19(16-11-12-25-20(16)21)23(3)18(24)10-6-7-14-13-22-17-9-5-4-8-15(14)17/h4-5,8-9,13,16,19-20,22H,6-7,10-12H2,1-3H3/t16-,19-,20+/m1/s1.
What are the key properties of N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide?
N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide has a molecular weight of 340.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide is sourced from PubChem (CID 95635245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).