[5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone

C20H27N3O3S — CID 110136315

IUPAC[5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CC[C@H]4NCCCC[C@H]43)ccc21
InChIInChI=1S/C20H27N3O3S/c24-20(14-4-5-14)22-11-8-15-13-16(6-7-18(15)22)27(25,26)23-12-9-17-19(23)3-1-2-10-21-17/h6-7,13-14,17,19,21H,1-5,8-12H2/t17-,19-/m1/s1
InChIKeyDSPDZDZKMIQMLY-IEBWSBKVSA-N
MW389.52 g/mol
LogP1.89
Rot. Bonds3

About [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone

[5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone (PubChem CID 110136315) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone
PubChem CID110136315
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name[5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CC[C@H]4NCCCC[C@H]43)ccc21
InChIInChI=1S/C20H27N3O3S/c24-20(14-4-5-14)22-11-8-15-13-16(6-7-18(15)22)27(25,26)23-12-9-17-19(23)3-1-2-10-21-17/h6-7,13-14,17,19,21H,1-5,8-12H2/t17-,19-/m1/s1
InChIKeyDSPDZDZKMIQMLY-IEBWSBKVSA-N
XLogP1.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-aminopiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 71079564
cyclopropyl-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydroindol-1-yl]methanone
CID 3244754
1-[5-(2-cyclopropylpyrrolidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110871860
1-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 75110472
1-(cyclopropanecarbonyl)-N-(3-methylbutyl)-2,3-dihydroindole-5-sulfonamide
CID 5062232
1-[4-[4-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]piperazin-1-yl]phenyl]ethanone
CID 20853209
1-(cyclopropanecarbonyl)-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-5-sulfonamide
CID 15990690
1-(cyclopentanecarbonyl)-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17446578
N,N-dimethyl-1-(1-methylpiperidine-4-carbonyl)-2,3-dihydroindole-5-sulfonamide
CID 50875375
1-(cyclobutanecarbonyl)-N-(2-methylcyclohexyl)-2,3-dihydroindole-5-sulfonamide
CID 20853272
1-(cyclopropanecarbonyl)-N-(3-fluorophenyl)-2,3-dihydroindole-5-sulfonamide
CID 6621715
N-cycloheptyl-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonylamino]propanamide
CID 46361186

Frequently Asked Questions

What is the IUPAC name of [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The IUPAC name of [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone (CID 110136315) is [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The canonical SMILES for [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CC[C@H]4NCCCC[C@H]43)ccc21.
What is the InChIKey of [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The InChIKey is DSPDZDZKMIQMLY-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H27N3O3S/c24-20(14-4-5-14)22-11-8-15-13-16(6-7-18(15)22)27(25,26)23-12-9-17-19(23)3-1-2-10-21-17/h6-7,13-14,17,19,21H,1-5,8-12H2/t17-,19-/m1/s1.
What are the key properties of [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
[5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone has a molecular weight of 389.52 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3aR,8aR)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]sulfonyl]-2,3-dihydroindol-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 110136315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).