1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea

C21H21ClN4O2 — CID 59425419

IUPAC1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea
SMILESCCn1c(-c2ccc(NC(=O)NCCCl)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C21H21ClN4O2/c1-3-26-19-12-16(28-2)8-9-17(19)18(13-23)20(26)14-4-6-15(7-5-14)25-21(27)24-11-10-22/h4-9,12H,3,10-11H2,1-2H3,(H2,24,25,27)
InChIKeyHQHDXBVGUHGPBW-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.57
Rot. Bonds6

About 1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea

1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea (PubChem CID 59425419) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea
PubChem CID59425419
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea
SMILESCCn1c(-c2ccc(NC(=O)NCCCl)cc2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C21H21ClN4O2/c1-3-26-19-12-16(28-2)8-9-17(19)18(13-23)20(26)14-4-6-15(7-5-14)25-21(27)24-11-10-22/h4-9,12H,3,10-11H2,1-2H3,(H2,24,25,27)
InChIKeyHQHDXBVGUHGPBW-UHFFFAOYSA-N
XLogP4.57
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea
CID 58694419
1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea;molecular hydrogen
CID 143184904
4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-N-(4-methylphenyl)benzamide
CID 58694488
2-methylpropyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694187
1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea
CID 58694440
1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea
CID 25049866
2-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenoxy]acetic acid
CID 59425469
N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-methylpropanamide
CID 58693933
ethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(2-methoxyethoxy)indol-2-yl]phenyl]carbamate
CID 59425203
N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-thiomorpholin-4-ylethanesulfonamide
CID 58693906
phenyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694220

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea (CID 59425419) is 1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea is CCn1c(-c2ccc(NC(=O)NCCCl)cc2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea?
The InChIKey is HQHDXBVGUHGPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-3-26-19-12-16(28-2)8-9-17(19)18(13-23)20(26)14-4-6-15(7-5-14)25-21(27)24-11-10-22/h4-9,12H,3,10-11H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea?
1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea has a molecular weight of 396.88 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea is sourced from PubChem (CID 59425419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).