1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea

C26H35N3O3 — CID 11282040

IUPAC1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C26H35N3O3/c1-4-27-25(30)28-21-12-13-26(20-10-11-22(31-2)23(16-20)32-3)14-15-29(24(26)17-21)18-19-8-6-5-7-9-19/h5-11,16,21,24H,4,12-15,17-18H2,1-3H3,(H2,27,28,30)/t21-,24-,26-/m0/s1
InChIKeyHGAIPTSHWFDJEH-CVJWPJSTSA-N
MW437.58 g/mol
LogP4.09
Rot. Bonds7

About 1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea

1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea (PubChem CID 11282040) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea
PubChem CID11282040
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea
SMILESCCNC(=O)N[C@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C26H35N3O3/c1-4-27-25(30)28-21-12-13-26(20-10-11-22(31-2)23(16-20)32-3)14-15-29(24(26)17-21)18-19-8-6-5-7-9-19/h5-11,16,21,24H,4,12-15,17-18H2,1-3H3,(H2,27,28,30)/t21-,24-,26-/m0/s1
InChIKeyHGAIPTSHWFDJEH-CVJWPJSTSA-N
XLogP4.09
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea 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-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea?
The IUPAC name of 1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea (CID 11282040) is 1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea.
What is the SMILES notation for 1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea?
The canonical SMILES for 1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea is CCNC(=O)N[C@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of 1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea?
The InChIKey is HGAIPTSHWFDJEH-CVJWPJSTSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-4-27-25(30)28-21-12-13-26(20-10-11-22(31-2)23(16-20)32-3)14-15-29(24(26)17-21)18-19-8-6-5-7-9-19/h5-11,16,21,24H,4,12-15,17-18H2,1-3H3,(H2,27,28,30)/t21-,24-,26-/m0/s1.
What are the key properties of 1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea?
1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea has a molecular weight of 437.58 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea is sourced from PubChem (CID 11282040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).