5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride

C29H27Cl3N4O5 — CID 159636638

IUPAC5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride
SMILESCOCCOCCOc1ccc2c(C3C(=O)Nc4ccc(Cl)cc43)ncnc2c1.Cl.ClOc1ccc2[nH]ccc2c1
InChIInChI=1S/C21H20ClN3O4.C8H6ClNO.ClH/c1-27-6-7-28-8-9-29-14-3-4-15-18(11-14)23-12-24-20(15)19-16-10-13(22)2-5-17(16)25-21(19)26;9-11-7-1-2-8-6(5-7)3-4-10-8;/h2-5,10-12,19H,6-9H2,1H3,(H,25,26);1-5,10H;1H
InChIKeyUIANMQWSPNSPPU-UHFFFAOYSA-N
MW617.92 g/mol
LogP6.53
Rot. Bonds9

About 5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride

5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride (PubChem CID 159636638) has the molecular formula C29H27Cl3N4O5 and a molecular weight of 617.92 g/mol. Its IUPAC name is 5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride.

Molecular Properties

Compound Name5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride
PubChem CID159636638
Molecular FormulaC29H27Cl3N4O5
Molecular Weight617.92 g/mol
Exact Mass616.10
IUPAC Name5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride
SMILESCOCCOCCOc1ccc2c(C3C(=O)Nc4ccc(Cl)cc43)ncnc2c1.Cl.ClOc1ccc2[nH]ccc2c1
InChIInChI=1S/C21H20ClN3O4.C8H6ClNO.ClH/c1-27-6-7-28-8-9-29-14-3-4-15-18(11-14)23-12-24-20(15)19-16-10-13(22)2-5-17(16)25-21(19)26;9-11-7-1-2-8-6(5-7)3-4-10-8;/h2-5,10-12,19H,6-9H2,1H3,(H,25,26);1-5,10H;1H
InChIKeyUIANMQWSPNSPPU-UHFFFAOYSA-N
XLogP6.53
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.92
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride?
The IUPAC name of 5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride (CID 159636638) is 5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride.
What is the SMILES notation for 5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride?
The canonical SMILES for 5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride is COCCOCCOc1ccc2c(C3C(=O)Nc4ccc(Cl)cc43)ncnc2c1.Cl.ClOc1ccc2[nH]ccc2c1.
What is the InChIKey of 5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride?
The InChIKey is UIANMQWSPNSPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4.C8H6ClNO.ClH/c1-27-6-7-28-8-9-29-14-3-4-15-18(11-14)23-12-24-20(15)19-16-10-13(22)2-5-17(16)25-21(19)26;9-11-7-1-2-8-6(5-7)3-4-10-8;/h2-5,10-12,19H,6-9H2,1H3,(H,25,26);1-5,10H;1H.
What are the key properties of 5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride?
5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride has a molecular weight of 617.92 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[7-[2-(2-methoxyethoxy)ethoxy]quinazolin-4-yl]-1,3-dihydroindol-2-one;1H-indol-5-yl hypochlorite;hydrochloride is sourced from PubChem (CID 159636638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).