1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride

C26H32ClN3O3 — CID 11259941

IUPAC1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride
SMILESC=CCNC(=O)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@H]2C1.Cl
InChIInChI=1S/C26H31N3O3.ClH/c1-2-13-27-25(30)28-21-10-11-26(20-8-9-22-23(15-20)32-18-31-22)12-14-29(24(26)16-21)17-19-6-4-3-5-7-19;/h2-9,15,21,24H,1,10-14,16-18H2,(H2,27,28,30);1H/t21-,24+,26+;/m1./s1
InChIKeyLNXNMGKCDUPRDP-HZKQAOHMSA-N
MW470.01 g/mol
LogP4.39
Rot. Bonds6

About 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride

1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride (PubChem CID 11259941) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride
PubChem CID11259941
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride
SMILESC=CCNC(=O)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@H]2C1.Cl
InChIInChI=1S/C26H31N3O3.ClH/c1-2-13-27-25(30)28-21-10-11-26(20-8-9-22-23(15-20)32-18-31-22)12-14-29(24(26)16-21)17-19-6-4-3-5-7-19;/h2-9,15,21,24H,1,10-14,16-18H2,(H2,27,28,30);1H/t21-,24+,26+;/m1./s1
InChIKeyLNXNMGKCDUPRDP-HZKQAOHMSA-N
XLogP4.39
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride 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

1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea;hydrochloride
CID 11363487
1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea
CID 11363488
1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea
CID 91302453
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
1-[(3aS,6S,7aR)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea
CID 91379519
1-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
CID 11354319
1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 11467926
N-benzyl-2-[4-(prop-2-enylcarbamoylamino)piperidin-1-yl]benzamide
CID 46038545
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 3230361
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-prop-2-enylacetamide chloride
CID 53351912
1-[3a-(3,4-dimethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea
CID 73101130
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride?
The IUPAC name of 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride (CID 11259941) is 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride.
What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride?
The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride is C=CCNC(=O)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@H]2C1.Cl.
What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride?
The InChIKey is LNXNMGKCDUPRDP-HZKQAOHMSA-N. The full InChI is InChI=1S/C26H31N3O3.ClH/c1-2-13-27-25(30)28-21-10-11-26(20-8-9-22-23(15-20)32-18-31-22)12-14-29(24(26)16-21)17-19-6-4-3-5-7-19;/h2-9,15,21,24H,1,10-14,16-18H2,(H2,27,28,30);1H/t21-,24+,26+;/m1./s1.
What are the key properties of 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride?
1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride has a molecular weight of 470.01 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride is sourced from PubChem (CID 11259941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).