1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone

C20H26N2O3 — CID 118780460

IUPAC1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3c[nH]c4ccccc34)[C@H]2C1
InChIInChI=1S/C20H26N2O3/c1-24-15-7-8-20(25-2)9-10-22(18(20)12-15)19(23)11-14-13-21-17-6-4-3-5-16(14)17/h3-6,13,15,18,21H,7-12H2,1-2H3/t15-,18+,20-/m1/s1
InChIKeySHJSSRZRLOJGPH-MOXGXCLJSA-N
MW342.44 g/mol
LogP2.90
Rot. Bonds4

About 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone

1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 118780460) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID118780460
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3c[nH]c4ccccc34)[C@H]2C1
InChIInChI=1S/C20H26N2O3/c1-24-15-7-8-20(25-2)9-10-22(18(20)12-15)19(23)11-14-13-21-17-6-4-3-5-16(14)17/h3-6,13,15,18,21H,7-12H2,1-2H3/t15-,18+,20-/m1/s1
InChIKeySHJSSRZRLOJGPH-MOXGXCLJSA-N
XLogP2.90
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone 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
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 119066345
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-4-(4-ethylphenyl)butan-1-one
CID 119065679
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 119067491
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
2-(1H-indol-3-yl)-1-[(5R)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97194736
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 118794106
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-(4-amino-2-methylpiperidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 115312222
[(3aR,6S,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 119069520
1-[6-(cyclopropylmethoxy)-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-pyridin-3-ylethanone
CID 156607803
2-(1H-indol-3-yl)-N-(3-methoxycyclobutyl)acetamide
CID 104578428

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 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) is 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)Cc3c[nH]c4ccccc34)[C@H]2C1.
What is the InChIKey of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is SHJSSRZRLOJGPH-MOXGXCLJSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-24-15-7-8-20(25-2)9-10-22(18(20)12-15)19(23)11-14-13-21-17-6-4-3-5-16(14)17/h3-6,13,15,18,21H,7-12H2,1-2H3/t15-,18+,20-/m1/s1.
What are the key properties of 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 342.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 118780460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).