1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one

C22H29N3O2 — CID 110136219

IUPAC1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESCC(=O)N1CC[C@H]2[C@H]1CCCCCN2C(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C22H29N3O2/c1-16(26)24-14-12-21-20(24)9-3-2-6-13-25(21)22(27)11-10-17-15-23-19-8-5-4-7-18(17)19/h4-5,7-8,15,20-21,23H,2-3,6,9-14H2,1H3/t20-,21+/m1/s1
InChIKeyCYQDHDGKALFOQV-RTWAWAEBSA-N
MW367.49 g/mol
LogP3.49
Rot. Bonds3

About 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one

1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 110136219) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one
PubChem CID110136219
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one
SMILESCC(=O)N1CC[C@H]2[C@H]1CCCCCN2C(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C22H29N3O2/c1-16(26)24-14-12-21-20(24)9-3-2-6-13-25(21)22(27)11-10-17-15-23-19-8-5-4-7-18(17)19/h4-5,7-8,15,20-21,23H,2-3,6,9-14H2,1H3/t20-,21+/m1/s1
InChIKeyCYQDHDGKALFOQV-RTWAWAEBSA-N
XLogP3.49
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[3-(1H-indol-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 92650290
N-[[1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073224
3-(1H-indol-3-yl)-1-(4-methoxyimino-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl)propan-1-one
CID 78162445
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 126466525
(2R)-N,N-diethyl-1-[3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 95196011
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(1H-indol-3-yl)propan-1-one
CID 94061393
3-(1H-indol-3-yl)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 94783773
N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113121783
1-(4-ethyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-1-yl)-3-(1H-indol-3-yl)propan-1-one
CID 126735085
6-[1-[3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]-1H-pyrimidin-2-one
CID 110114854
3-(1H-indol-3-yl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 50980068

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one?
The IUPAC name of 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one (CID 110136219) is 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one is CC(=O)N1CC[C@H]2[C@H]1CCCCCN2C(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one?
The InChIKey is CYQDHDGKALFOQV-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16(26)24-14-12-21-20(24)9-3-2-6-13-25(21)22(27)11-10-17-15-23-19-8-5-4-7-18(17)19/h4-5,7-8,15,20-21,23H,2-3,6,9-14H2,1H3/t20-,21+/m1/s1.
What are the key properties of 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one?
1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 367.49 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9aR)-1-acetyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 110136219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).