1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea

C23H27N5O3S — CID 26762201

IUPAC1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1
InChIInChI=1S/C23H27N5O3S/c29-21(27-9-7-15-3-1-2-4-19(15)27)6-5-18-12-24-22(30)20-11-17(13-28(18)20)26-23(31)25-16-8-10-32-14-16/h1-4,8,10,14,17-18,20H,5-7,9,11-13H2,(H,24,30)(H2,25,26,31)/t17-,18+,20-/m0/s1
InChIKeyKFBVTWTYPLHAAX-NSHGMRRFSA-N
MW453.57 g/mol
LogP2.18
Rot. Bonds5

About 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea

1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea (PubChem CID 26762201) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea
PubChem CID26762201
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1
InChIInChI=1S/C23H27N5O3S/c29-21(27-9-7-15-3-1-2-4-19(15)27)6-5-18-12-24-22(30)20-11-17(13-28(18)20)26-23(31)25-16-8-10-32-14-16/h1-4,8,10,14,17-18,20H,5-7,9,11-13H2,(H,24,30)(H2,25,26,31)/t17-,18+,20-/m0/s1
InChIKeyKFBVTWTYPLHAAX-NSHGMRRFSA-N
XLogP2.18
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea 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 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea (CID 26762201) is 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea is O=C(Nc1ccsc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1.
What is the InChIKey of 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
The InChIKey is KFBVTWTYPLHAAX-NSHGMRRFSA-N. The full InChI is InChI=1S/C23H27N5O3S/c29-21(27-9-7-15-3-1-2-4-19(15)27)6-5-18-12-24-22(30)20-11-17(13-28(18)20)26-23(31)25-16-8-10-32-14-16/h1-4,8,10,14,17-18,20H,5-7,9,11-13H2,(H,24,30)(H2,25,26,31)/t17-,18+,20-/m0/s1.
What are the key properties of 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea?
1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea has a molecular weight of 453.57 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-thiophen-3-ylurea is sourced from PubChem (CID 26762201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).