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

C19H23ClN4O — CID 135401986

IUPAC3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea
SMILESCCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C19H23ClN4O/c1-4-15-12(2)21-16-6-5-7-17(18(15)16)23-24(3)19(25)22-14-10-8-13(20)9-11-14/h8-11,21H,4-7H2,1-3H3,(H,22,25)/b23-17+
InChIKeyUIIAXKLBALVNHM-HAVVHWLPSA-N
MW358.87 g/mol
LogP4.74
Rot. Bonds3

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

3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea (PubChem CID 135401986) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea
PubChem CID135401986
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea
SMILESCCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C19H23ClN4O/c1-4-15-12(2)21-16-6-5-7-17(18(15)16)23-24(3)19(25)22-14-10-8-13(20)9-11-14/h8-11,21H,4-7H2,1-3H3,(H,22,25)/b23-17+
InChIKeyUIIAXKLBALVNHM-HAVVHWLPSA-N
XLogP4.74
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.74
H-Bond Donors ≤ 52
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

N-(4-chlorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 931460
(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-(3-(pyrrolidin-2-yl)phenyl)hydrazinecarboxamide
CID 135967842
(E)-N-(4-chlorophenyl)-2-(3-ethyl-2-methyl-6,7-dihydro-1H-indol-4(5H)-ylidene)hydrazinecarboxamide
CID 135967866
(E)-N-(4-chlorophenyl)-2-(2,3-dimethyl-6,7-dihydro-1H-indol-4(5H)-ylidene)hydrazinecarboxamide
CID 135967871
N-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 162653498
(E)-N-(4-chlorophenyl)-2-(6,7-dihydro-1H-indol-4(5H)-ylidene)hydrazinecarboxamide
CID 135967831
1-(4-chlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 2804574
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-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 135967834
1-(3-chlorophenyl)-3-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]thiourea
CID 135967838

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea (CID 135401986) is 3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea is CCc1c(C)[nH]c2c1/C(=N/N(C)C(=O)Nc1ccc(Cl)cc1)CCC2.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea?
The InChIKey is UIIAXKLBALVNHM-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-4-15-12(2)21-16-6-5-7-17(18(15)16)23-24(3)19(25)22-14-10-8-13(20)9-11-14/h8-11,21H,4-7H2,1-3H3,(H,22,25)/b23-17+.
What are the key properties of 3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea?
3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea has a molecular weight of 358.87 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(E)-(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)amino]-1-methylurea is sourced from PubChem (CID 135401986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).