1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea

C19H21ClN6O — CID 167978779

IUPAC1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1ccnc(C2CCCN2)n1
InChIInChI=1S/C19H21ClN6O/c20-13-3-4-15-14(10-13)12(11-24-15)5-8-23-19(27)26-17-6-9-22-18(25-17)16-2-1-7-21-16/h3-4,6,9-11,16,21,24H,1-2,5,7-8H2,(H2,22,23,25,26,27)
InChIKeyCLBCTEYAUSESFV-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.40
Rot. Bonds5

About 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea

1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea (PubChem CID 167978779) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea
PubChem CID167978779
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea
SMILESO=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1ccnc(C2CCCN2)n1
InChIInChI=1S/C19H21ClN6O/c20-13-3-4-15-14(10-13)12(11-24-15)5-8-23-19(27)26-17-6-9-22-18(25-17)16-2-1-7-21-16/h3-4,6,9-11,16,21,24H,1-2,5,7-8H2,(H2,22,23,25,26,27)
InChIKeyCLBCTEYAUSESFV-UHFFFAOYSA-N
XLogP3.40
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 119706636
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111508552
5-[2-(5-chloro-1H-indol-3-yl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 166231909
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(5-chloro-1H-indol-3-yl)ethyl]acetamide
CID 119706622
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-thiomorpholin-3-ylacetamide
CID 119936135
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111508554
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111465508
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-phenylpyrrolidine-1-carboxamide
CID 66831985
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-pyrazol-1-ylpiperidine-4-carboxamide;hydrochloride
CID 120921753
4-chloro-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 141441300

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea?
The IUPAC name of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea (CID 167978779) is 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea?
The canonical SMILES for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea is O=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1ccnc(C2CCCN2)n1.
What is the InChIKey of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea?
The InChIKey is CLBCTEYAUSESFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O/c20-13-3-4-15-14(10-13)12(11-24-15)5-8-23-19(27)26-17-6-9-22-18(25-17)16-2-1-7-21-16/h3-4,6,9-11,16,21,24H,1-2,5,7-8H2,(H2,22,23,25,26,27).
What are the key properties of 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea?
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea has a molecular weight of 384.87 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(2-pyrrolidin-2-ylpyrimidin-4-yl)urea is sourced from PubChem (CID 167978779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).