[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea

C18H26N4O2 — CID 174066678

IUPAC[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea
SMILESCOc1cc([C@@]23CCC(=NNC(N)=O)C[C@@H]2N(C)CC3)ccc1C
InChIInChI=1S/C18H26N4O2/c1-12-4-5-13(10-15(12)24-3)18-7-6-14(20-21-17(19)23)11-16(18)22(2)9-8-18/h4-5,10,16H,6-9,11H2,1-3H3,(H3,19,21,23)/t16-,18-/m0/s1
InChIKeyLLKUNBAZBDDTQS-WMZOPIPTSA-N
MW330.43 g/mol
LogP2.15
Rot. Bonds3

About [[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea

[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea (PubChem CID 174066678) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is [[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea.

Molecular Properties

Compound Name[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea
PubChem CID174066678
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea
SMILESCOc1cc([C@@]23CCC(=NNC(N)=O)C[C@@H]2N(C)CC3)ccc1C
InChIInChI=1S/C18H26N4O2/c1-12-4-5-13(10-15(12)24-3)18-7-6-14(20-21-17(19)23)11-16(18)22(2)9-8-18/h4-5,10,16H,6-9,11H2,1-3H3,(H3,19,21,23)/t16-,18-/m0/s1
InChIKeyLLKUNBAZBDDTQS-WMZOPIPTSA-N
XLogP2.15
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid
CID 168757473
(3aS,7aS)-N-[2-[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]oxyethoxy]-3a-(3,4-dimethylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066681
1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea
CID 174066648
N-[[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-1-(1-adamantyl)methanamine
CID 174066668
3a-(3,4-dimethoxyphenyl)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 174066587
(7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 135081939
3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one;hydrochloride
CID 22210568
(Z,3aS,7aS)-N-(1-adamantyloxy)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-imine
CID 168757514
4a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-quinolin-7-one
CID 102464596
3a-(3,4-dimethoxyphenyl)-1,1'-dimethylspiro[2,3,4,5,7,7a-hexahydroindole-6,4'-azetidine]-2'-one
CID 171567422
3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole-6-carbaldehyde
CID 174442870
(3aS,7aS)-3a-(3-butoxy-4-methoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one
CID 176509980

Frequently Asked Questions

What is the IUPAC name of [[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea?
The IUPAC name of [[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea (CID 174066678) is [[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea.
What is the SMILES notation for [[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea?
The canonical SMILES for [[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea is COc1cc([C@@]23CCC(=NNC(N)=O)C[C@@H]2N(C)CC3)ccc1C.
What is the InChIKey of [[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea?
The InChIKey is LLKUNBAZBDDTQS-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-12-4-5-13(10-15(12)24-3)18-7-6-14(20-21-17(19)23)11-16(18)22(2)9-8-18/h4-5,10,16H,6-9,11H2,1-3H3,(H3,19,21,23)/t16-,18-/m0/s1.
What are the key properties of [[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea?
[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea has a molecular weight of 330.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea is sourced from PubChem (CID 174066678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).