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

C23H21ClN4O2 — CID 58694440

IUPAC1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea
SMILESCCn1c(C#Cc2cccc(NC(=O)NCCCl)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C23H21ClN4O2/c1-3-28-21(20(15-25)19-9-8-18(30-2)14-22(19)28)10-7-16-5-4-6-17(13-16)27-23(29)26-12-11-24/h4-6,8-9,13-14H,3,11-12H2,1-2H3,(H2,26,27,29)
InChIKeyXKQATMJXQOAVAW-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.30
Rot. Bonds5

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

1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea (PubChem CID 58694440) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea
PubChem CID58694440
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea
SMILESCCn1c(C#Cc2cccc(NC(=O)NCCCl)c2)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C23H21ClN4O2/c1-3-28-21(20(15-25)19-9-8-18(30-2)14-22(19)28)10-7-16-5-4-6-17(13-16)27-23(29)26-12-11-24/h4-6,8-9,13-14H,3,11-12H2,1-2H3,(H2,26,27,29)
InChIKeyXKQATMJXQOAVAW-UHFFFAOYSA-N
XLogP4.30
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea
CID 59425419
dipotassium;1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;1-ethyl-6-methoxy-2-[2-[4-(2-oxoimidazolidin-1-yl)phenyl]ethynyl]indole-3-carbonitrile;hydride;oxido formate
CID 158037900
N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methoxyacetamide
CID 58693969
1-ethyl-6-methoxy-2-[2-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]ethynyl]indole-3-carbonitrile
CID 143184280
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
N-[3-[2-(3-amino-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]formamide
CID 89024375
1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
CID 58694494
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
acetyl chloride;2-[2-(4-aminophenyl)ethynyl]-1-ethyl-6-methoxyindole-3-carbonitrile;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]acetamide;N,N-diethylethanamine;oxolane
CID 162080073
phenyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694220
1-butyl-3-[4-(3-cyano-6-methoxy-1-propylindol-2-yl)phenyl]urea
CID 58694419

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea (CID 58694440) is 1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea is CCn1c(C#Cc2cccc(NC(=O)NCCCl)c2)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea?
The InChIKey is XKQATMJXQOAVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-3-28-21(20(15-25)19-9-8-18(30-2)14-22(19)28)10-7-16-5-4-6-17(13-16)27-23(29)26-12-11-24/h4-6,8-9,13-14H,3,11-12H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea?
1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea has a molecular weight of 420.90 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[3-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea is sourced from PubChem (CID 58694440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).