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

C18H24N2O — CID 100909893

IUPAC(1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)[C@H](NCCc2c[nH]c3ccccc23)[C@@H]2CCO[C@H]21
InChIInChI=1S/C18H24N2O/c1-18(2)16(14-8-10-21-17(14)18)19-9-7-12-11-20-15-6-4-3-5-13(12)15/h3-6,11,14,16-17,19-20H,7-10H2,1-2H3/t14-,16+,17+/m0/s1
InChIKeyUKYIHJVSFQCJAC-USXIJHARSA-N
MW284.40 g/mol
LogP3.11
Rot. Bonds4

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

(1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 100909893) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is (1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID100909893
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name(1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)[C@H](NCCc2c[nH]c3ccccc23)[C@@H]2CCO[C@H]21
InChIInChI=1S/C18H24N2O/c1-18(2)16(14-8-10-21-17(14)18)19-9-7-12-11-20-15-6-4-3-5-13(12)15/h3-6,11,14,16-17,19-20H,7-10H2,1-2H3/t14-,16+,17+/m0/s1
InChIKeyUKYIHJVSFQCJAC-USXIJHARSA-N
XLogP3.11
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97043722
7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79762694
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
N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(1H-indol-3-yl)-N-methylbutanamide
CID 95635245
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
N-[2-(1H-indol-3-yl)ethyl]-2,2-dimethylcyclohexan-1-amine
CID 79828848
N-[2-(1H-indol-3-yl)ethyl]-2,6-dimethylcyclohexan-1-amine
CID 43078792
8,8-dimethyl-N-(2-phenylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863596
N-[2-(1H-indol-3-yl)ethyl]-2,4,4-trimethylcyclohexan-1-amine
CID 81302824
N-[2-(1H-indol-3-yl)ethyl]-4-propan-2-ylcyclohexan-1-amine
CID 63420547
N-[2-(3-fluorophenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865243

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 100909893) is (1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)[C@H](NCCc2c[nH]c3ccccc23)[C@@H]2CCO[C@H]21.
What is the InChIKey of (1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is UKYIHJVSFQCJAC-USXIJHARSA-N. The full InChI is InChI=1S/C18H24N2O/c1-18(2)16(14-8-10-21-17(14)18)19-9-7-12-11-20-15-6-4-3-5-13(12)15/h3-6,11,14,16-17,19-20H,7-10H2,1-2H3/t14-,16+,17+/m0/s1.
What are the key properties of (1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
(1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 284.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 100909893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).