3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

C26H29N3O2S — CID 25165896

IUPAC3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCC(C)S(=O)(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1
InChIInChI=1S/C26H29N3O2S/c1-17(2)32(30,31)29-15-23(21-13-27-25-11-4-3-9-19(21)25)24(16-29)22-14-28-12-6-8-18-7-5-10-20(22)26(18)28/h3-5,7,9-11,13-14,17,23-24,27H,6,8,12,15-16H2,1-2H3/t23-,24-/m0/s1
InChIKeyIWPONDVINHYBGR-ZEQRLZLVSA-N
MW447.60 g/mol
LogP4.99
Rot. Bonds4

About 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene

3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (PubChem CID 25165896) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.

Molecular Properties

Compound Name3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
PubChem CID25165896
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
SMILESCC(C)S(=O)(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1
InChIInChI=1S/C26H29N3O2S/c1-17(2)32(30,31)29-15-23(21-13-27-25-11-4-3-9-19(21)25)24(16-29)22-14-28-12-6-8-18-7-5-10-20(22)26(18)28/h3-5,7,9-11,13-14,17,23-24,27H,6,8,12,15-16H2,1-2H3/t23-,24-/m0/s1
InChIKeyIWPONDVINHYBGR-ZEQRLZLVSA-N
XLogP4.99
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The IUPAC name of 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene (CID 25165896) is 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene.
What is the SMILES notation for 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The canonical SMILES for 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is CC(C)S(=O)(=O)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1.
What is the InChIKey of 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
The InChIKey is IWPONDVINHYBGR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-17(2)32(30,31)29-15-23(21-13-27-25-11-4-3-9-19(21)25)24(16-29)22-14-28-12-6-8-18-7-5-10-20(22)26(18)28/h3-5,7,9-11,13-14,17,23-24,27H,6,8,12,15-16H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene?
3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene has a molecular weight of 447.60 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-(1H-indol-3-yl)-1-propan-2-ylsulfonylpyrrolidin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene is sourced from PubChem (CID 25165896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).