1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea

C18H21ClN4O — CID 135967866

IUPAC1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C18H21ClN4O/c1-3-14-11(2)20-15-5-4-6-16(17(14)15)22-23-18(24)21-13-9-7-12(19)8-10-13/h7-10,20H,3-6H2,1-2H3,(H2,21,23,24)/b22-16+
InChIKeyHWXSQDJLOUYSIW-CJLVFECKSA-N
MW344.85 g/mol
LogP4.40
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea

1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea (PubChem CID 135967866) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea
PubChem CID135967866
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea
SMILESCCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C18H21ClN4O/c1-3-14-11(2)20-15-5-4-6-16(17(14)15)22-23-18(24)21-13-9-7-12(19)8-10-13/h7-10,20H,3-6H2,1-2H3,(H2,21,23,24)/b22-16+
InChIKeyHWXSQDJLOUYSIW-CJLVFECKSA-N
XLogP4.40
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-Methyl-1H-indole-3-carbaldehyde N-phenylsemicarbazone
CID 135439640
(E)-N-(4-chlorophenyl)-2-(3-ethyl-2-methyl-6,7-dihydro-1H-indol-4(5H)-ylidene)-1-methylhydrazinecarboxamide
CID 135401986
(E)-2-(3-ethyl-2-methyl-6,7-dihydro-1H-indol-4(5H)-ylidene)-N-phenylhydrazinecarboxamide
CID 135401987
(E)-2-(3-ethyl-2-methyl-6,7-dihydro-1H-indol-4(5H)-ylidene)-N-(4-(methylthio)phenyl)hydrazinecarboxamide
CID 135967841
(E)-2-(3-ethyl-2-methyl-6,7-dihydro-1H-indol-4(5H)-ylidene)-N-(3-(pyrrolidin-2-yl)phenyl)hydrazinecarboxamide
CID 135967842
(E)-N-(4-chlorophenyl)-2-(2,3-dimethyl-6,7-dihydro-1H-indol-4(5H)-ylidene)hydrazinecarboxamide
CID 135967871
(E)-N-(4-chlorophenyl)-2-(6,7-dihydro-1H-indol-4(5H)-ylidene)hydrazinecarboxamide
CID 135967831
1-[(E)-(2,3-diethyl-1-methyl-6,7-dihydro-5H-indol-4-ylidene)amino]-1-methyl-3-phenylurea
CID 44418093
3-(4-chlorophenyl)-1-[(E)-(2,3-diethyl-1-methyl-6,7-dihydro-5H-indol-4-ylidene)amino]-1-methylurea
CID 44418094
1-(3-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea
CID 135967838
1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea
CID 135967839
1-[(E)-(2,3-dimethyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-3-[4-(trifluoromethyl)phenyl]urea
CID 135967843

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea (CID 135967866) is 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea is CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccc(Cl)cc1)CCC2.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea?
The InChIKey is HWXSQDJLOUYSIW-CJLVFECKSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-3-14-11(2)20-15-5-4-6-16(17(14)15)22-23-18(24)21-13-9-7-12(19)8-10-13/h7-10,20H,3-6H2,1-2H3,(H2,21,23,24)/b22-16+.
What are the key properties of 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea?
1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea has a molecular weight of 344.85 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]urea is sourced from PubChem (CID 135967866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).