1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea

C18H17ClN4O — CID 155412419

IUPAC1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea
SMILESO=C(Nc1cc(Cl)c2cc[nH]c2c1)NC1CCCc2cnccc21
InChIInChI=1S/C18H17ClN4O/c19-15-8-12(9-17-14(15)5-7-21-17)22-18(24)23-16-3-1-2-11-10-20-6-4-13(11)16/h4-10,16,21H,1-3H2,(H2,22,23,24)
InChIKeyOKWOQQQXEQDCTB-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.42
Rot. Bonds2

About 1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea

1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea (PubChem CID 155412419) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea
PubChem CID155412419
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea
SMILESO=C(Nc1cc(Cl)c2cc[nH]c2c1)NC1CCCc2cnccc21
InChIInChI=1S/C18H17ClN4O/c19-15-8-12(9-17-14(15)5-7-21-17)22-18(24)23-16-3-1-2-11-10-20-6-4-13(11)16/h4-10,16,21H,1-3H2,(H2,22,23,24)
InChIKeyOKWOQQQXEQDCTB-UHFFFAOYSA-N
XLogP4.42
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea?
The IUPAC name of 1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea (CID 155412419) is 1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea.
What is the SMILES notation for 1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea?
The canonical SMILES for 1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea is O=C(Nc1cc(Cl)c2cc[nH]c2c1)NC1CCCc2cnccc21.
What is the InChIKey of 1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea?
The InChIKey is OKWOQQQXEQDCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-15-8-12(9-17-14(15)5-7-21-17)22-18(24)23-16-3-1-2-11-10-20-6-4-13(11)16/h4-10,16,21H,1-3H2,(H2,22,23,24).
What are the key properties of 1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea?
1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea has a molecular weight of 340.81 g/mol, XLogP of 4.42, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-indol-6-yl)-3-(5,6,7,8-tetrahydroisoquinolin-5-yl)urea is sourced from PubChem (CID 155412419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).