1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea

C24H30N4O4 — CID 174066648

IUPAC1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea
SMILESCOc1ccc(C23CCC(=NNC(=O)Nc4cccc(O)c4)CC2N(C)CC3)cc1OC
InChIInChI=1S/C24H30N4O4/c1-28-12-11-24(16-7-8-20(31-2)21(13-16)32-3)10-9-18(15-22(24)28)26-27-23(30)25-17-5-4-6-19(29)14-17/h4-8,13-14,22,29H,9-12,15H2,1-3H3,(H2,25,27,30)
InChIKeyVQUVNJPCIKSFQQ-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.71
Rot. Bonds5

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

1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea (PubChem CID 174066648) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea
PubChem CID174066648
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea
SMILESCOc1ccc(C23CCC(=NNC(=O)Nc4cccc(O)c4)CC2N(C)CC3)cc1OC
InChIInChI=1S/C24H30N4O4/c1-28-12-11-24(16-7-8-20(31-2)21(13-16)32-3)10-9-18(15-22(24)28)26-27-23(30)25-17-5-4-6-19(29)14-17/h4-8,13-14,22,29H,9-12,15H2,1-3H3,(H2,25,27,30)
InChIKeyVQUVNJPCIKSFQQ-UHFFFAOYSA-N
XLogP3.71
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[[(3aS,7aS)-3a-(3-methoxy-4-methylphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]urea
CID 174066678
5-[(2Z)-2-[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]hydrazinyl]-5-oxopentanoic acid
CID 168757473
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-bromophenyl)urea
CID 91348381
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
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 90768332
(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
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dimethylphenyl)urea
CID 90956671
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 90955942

Frequently Asked Questions

What is the IUPAC name of 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea?
The IUPAC name of 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea (CID 174066648) is 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea.
What is the SMILES notation for 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea?
The canonical SMILES for 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea is COc1ccc(C23CCC(=NNC(=O)Nc4cccc(O)c4)CC2N(C)CC3)cc1OC.
What is the InChIKey of 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea?
The InChIKey is VQUVNJPCIKSFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-28-12-11-24(16-7-8-20(31-2)21(13-16)32-3)10-9-18(15-22(24)28)26-27-23(30)25-17-5-4-6-19(29)14-17/h4-8,13-14,22,29H,9-12,15H2,1-3H3,(H2,25,27,30).
What are the key properties of 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea?
1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea has a molecular weight of 438.53 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-ylidene]amino]-3-(3-hydroxyphenyl)urea is sourced from PubChem (CID 174066648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).