1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone

C20H28N2O3 — CID 156607803

IUPAC1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone
SMILESCOC12CCC(OCC3CC3)CC1N(C(=O)Cc1cccnc1)CC2
InChIInChI=1S/C20H28N2O3/c1-24-20-7-6-17(25-14-15-4-5-15)12-18(20)22(10-8-20)19(23)11-16-3-2-9-21-13-16/h2-3,9,13,15,17-18H,4-8,10-12,14H2,1H3
InChIKeyRONMYNRIBAADNY-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.59
Rot. Bonds6

About 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone

1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone (PubChem CID 156607803) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone
PubChem CID156607803
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone
SMILESCOC12CCC(OCC3CC3)CC1N(C(=O)Cc1cccnc1)CC2
InChIInChI=1S/C20H28N2O3/c1-24-20-7-6-17(25-14-15-4-5-15)12-18(20)22(10-8-20)19(23)11-16-3-2-9-21-13-16/h2-3,9,13,15,17-18H,4-8,10-12,14H2,1H3
InChIKeyRONMYNRIBAADNY-UHFFFAOYSA-N
XLogP2.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone with MolForge

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Related Compounds

1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 119068523
2-[[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]benzoic acid
CID 119061304
2-[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-N-benzylacetamide
CID 119065281
[(3aR,6S,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 119065406
2-[[(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]oxy]ethanol
CID 118790743
[(3aR,6R,7aS)-6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(6-methylquinolin-4-yl)methanone
CID 119061079
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 118775120
1-[(3aR,6S,7aS)-3a-methoxy-6-pyridin-2-yloxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 119072405
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 119066345
[(3aR,6S,7aS)-6-(2-hydroxyethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-pyrimidin-5-ylmethanone
CID 119066080
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone
CID 118780460
1-[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-methoxyphenyl)butan-1-one
CID 119073545

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone (CID 156607803) is 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone is COC12CCC(OCC3CC3)CC1N(C(=O)Cc1cccnc1)CC2.
What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is RONMYNRIBAADNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-24-20-7-6-17(25-14-15-4-5-15)12-18(20)22(10-8-20)19(23)11-16-3-2-9-21-13-16/h2-3,9,13,15,17-18H,4-8,10-12,14H2,1H3.
What are the key properties of 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone?
1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 344.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 156607803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).