1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea

C24H33N5O3 — CID 163775620

IUPAC1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)C1=CC2C=CN(CCNCCC)C2C=C1
InChIInChI=1S/C24H33N5O3/c1-4-8-27-9-11-28-10-7-16-12-17(5-6-20(16)28)29(24(26)32)23(25)19-13-18(15(2)3)21(30)14-22(19)31/h5-7,10,12-16,20,25,27,30-31H,4,8-9,11H2,1-3H3,(H2,26,32)/b25-23+
InChIKeyMKEGKNWHLYWLMM-WJTDDFOZSA-N
MW439.56 g/mol
LogP3.19
Rot. Bonds8

About 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea

1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea (PubChem CID 163775620) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea
PubChem CID163775620
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea
SMILES[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)C1=CC2C=CN(CCNCCC)C2C=C1
InChIInChI=1S/C24H33N5O3/c1-4-8-27-9-11-28-10-7-16-12-17(5-6-20(16)28)29(24(26)32)23(25)19-13-18(15(2)3)21(30)14-22(19)31/h5-7,10,12-16,20,25,27,30-31H,4,8-9,11H2,1-3H3,(H2,26,32)/b25-23+
InChIKeyMKEGKNWHLYWLMM-WJTDDFOZSA-N
XLogP3.19
TPSA125.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 89098326
2-[1-(2,4-Dihydroxy-5-propan-2-ylphenyl)ethenyl-(2-fluorocyclohexa-1,3-dien-1-yl)amino]-2-iminoacetamide
CID 89098401
2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-[4-(diethylamino)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 90915476
2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 90974501
2-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 91419804
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-pyrrolidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397365
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[4-(4-ethylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397412
2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397415
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[4-(4-methylpiperazin-1-yl)cyclohexyl]amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397448
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 136397462
2-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-(4-piperidin-1-ylcyclohexyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide
CID 136606643
2-[[4-(diethylamino)cyclohexyl]-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-N-(2-fluoroethyl)-2-iminoacetamide
CID 136606644

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea?
The IUPAC name of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea (CID 163775620) is 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea.
What is the SMILES notation for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea?
The canonical SMILES for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)C1=CC2C=CN(CCNCCC)C2C=C1.
What is the InChIKey of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea?
The InChIKey is MKEGKNWHLYWLMM-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-4-8-27-9-11-28-10-7-16-12-17(5-6-20(16)28)29(24(26)32)23(25)19-13-18(15(2)3)21(30)14-22(19)31/h5-7,10,12-16,20,25,27,30-31H,4,8-9,11H2,1-3H3,(H2,26,32)/b25-23+.
What are the key properties of 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea?
1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea has a molecular weight of 439.56 g/mol, XLogP of 3.19, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-1-[1-[2-(propylamino)ethyl]-3a,7a-dihydroindol-5-yl]urea is sourced from PubChem (CID 163775620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).