N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C29H29Cl2N5 — CID 121402817

IUPACN-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3cn(Cc4ccccc4)c4c(Cl)c(Cl)ccc34)nc12
InChIInChI=1S/C29H29Cl2N5/c1-19-9-7-12-22-26(19)33-29(34-28(22)32-15-8-16-35(2)3)23-18-36(17-20-10-5-4-6-11-20)27-21(23)13-14-24(30)25(27)31/h4-7,9-14,18H,8,15-17H2,1-3H3,(H,32,33,34)
InChIKeySYXYDDQPJSDTED-UHFFFAOYSA-N
MW518.49 g/mol
LogP7.28
Rot. Bonds8

About N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121402817) has the molecular formula C29H29Cl2N5 and a molecular weight of 518.49 g/mol. Its IUPAC name is N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID121402817
Molecular FormulaC29H29Cl2N5
Molecular Weight518.49 g/mol
Exact Mass517.18
IUPAC NameN-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cccc2c(NCCCN(C)C)nc(-c3cn(Cc4ccccc4)c4c(Cl)c(Cl)ccc34)nc12
InChIInChI=1S/C29H29Cl2N5/c1-19-9-7-12-22-26(19)33-29(34-28(22)32-15-8-16-35(2)3)23-18-36(17-20-10-5-4-6-11-20)27-21(23)13-14-24(30)25(27)31/h4-7,9-14,18H,8,15-17H2,1-3H3,(H,32,33,34)
InChIKeySYXYDDQPJSDTED-UHFFFAOYSA-N
XLogP7.28
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121402817) is N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cccc2c(NCCCN(C)C)nc(-c3cn(Cc4ccccc4)c4c(Cl)c(Cl)ccc34)nc12.
What is the InChIKey of N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is SYXYDDQPJSDTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5/c1-19-9-7-12-22-26(19)33-29(34-28(22)32-15-8-16-35(2)3)23-18-36(17-20-10-5-4-6-11-20)27-21(23)13-14-24(30)25(27)31/h4-7,9-14,18H,8,15-17H2,1-3H3,(H,32,33,34).
What are the key properties of N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 518.49 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzyl-6,7-dichloroindol-3-yl)-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121402817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).