1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone

C23H23N3O3 — CID 101155201

IUPAC1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone
SMILESCOc1ccc2c(c1)[C@@]1(c3c[nH]c4ccccc34)CCN(C(C)=O)[C@H]1N2C(C)=O
InChIInChI=1S/C23H23N3O3/c1-14(27)25-11-10-23(19-13-24-20-7-5-4-6-17(19)20)18-12-16(29-3)8-9-21(18)26(15(2)28)22(23)25/h4-9,12-13,22,24H,10-11H2,1-3H3/t22-,23+/m0/s1
InChIKeyUEEIKFKQNNNVJD-XZOQPEGZSA-N
MW389.46 g/mol
LogP3.41
Rot. Bonds2

About 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone

1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone (PubChem CID 101155201) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone
PubChem CID101155201
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone
SMILESCOc1ccc2c(c1)[C@@]1(c3c[nH]c4ccccc34)CCN(C(C)=O)[C@H]1N2C(C)=O
InChIInChI=1S/C23H23N3O3/c1-14(27)25-11-10-23(19-13-24-20-7-5-4-6-17(19)20)18-12-16(29-3)8-9-21(18)26(15(2)28)22(23)25/h4-9,12-13,22,24H,10-11H2,1-3H3/t22-,23+/m0/s1
InChIKeyUEEIKFKQNNNVJD-XZOQPEGZSA-N
XLogP3.41
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone with MolForge

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Related Compounds

methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 102233253
(3R)-3-hydroxy-3-(1H-indol-3-yl)-5-methoxy-1H-indol-2-one
CID 92733868
(3aR,8bR)-7-methoxy-3,4-dimethyl-8b-phenyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 53467928
2-(1H-indol-3-yl)-1-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110749663
(4R)-4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 98397070
4-[4,4-bis(1H-indol-3-yl)piperidine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 71694836
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(5-methoxy-1H-indol-3-yl)cyclopropyl]methanone
CID 113210788
N-[2-(1H-indol-3-yl)ethyl]-1-(5-methoxy-1H-indol-3-yl)cyclopropane-1-carboxamide
CID 113210779
3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 51091748
5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-5-methylpyrrolidin-2-one
CID 135014319
1-(1H-indol-3-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethane-1,2-dione
CID 45486636
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(1H-indol-3-yl)cyclopropane-1-carboxamide
CID 113209248

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone?
The IUPAC name of 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone (CID 101155201) is 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone.
What is the SMILES notation for 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone?
The canonical SMILES for 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone is COc1ccc2c(c1)[C@@]1(c3c[nH]c4ccccc34)CCN(C(C)=O)[C@H]1N2C(C)=O.
What is the InChIKey of 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone?
The InChIKey is UEEIKFKQNNNVJD-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-14(27)25-11-10-23(19-13-24-20-7-5-4-6-17(19)20)18-12-16(29-3)8-9-21(18)26(15(2)28)22(23)25/h4-9,12-13,22,24H,10-11H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone?
1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone has a molecular weight of 389.46 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8bS)-4-acetyl-8b-(1H-indol-3-yl)-7-methoxy-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]ethanone is sourced from PubChem (CID 101155201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).