N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine

C28H35Cl2N5 — CID 118728380

IUPACN-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN4CCCC4)c3cc12
InChIInChI=1S/C28H35Cl2N5/c1-3-33(4-2)13-7-10-31-24-17-21(30)18-25-22(24)19-27-28(32-25)23-16-20(29)8-9-26(23)35(27)15-14-34-11-5-6-12-34/h8-9,16-19,31H,3-7,10-15H2,1-2H3
InChIKeyQAVWMHQPLFWQOV-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.89
Rot. Bonds10

About N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine

N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 118728380) has the molecular formula C28H35Cl2N5 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID118728380
Molecular FormulaC28H35Cl2N5
Molecular Weight512.53 g/mol
Exact Mass511.23
IUPAC NameN-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN4CCCC4)c3cc12
InChIInChI=1S/C28H35Cl2N5/c1-3-33(4-2)13-7-10-31-24-17-21(30)18-25-22(24)19-27-28(32-25)23-16-20(29)8-9-26(23)35(27)15-14-34-11-5-6-12-34/h8-9,16-19,31H,3-7,10-15H2,1-2H3
InChIKeyQAVWMHQPLFWQOV-UHFFFAOYSA-N
XLogP6.89
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.89
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-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine (CID 118728380) is N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN4CCCC4)c3cc12.
What is the InChIKey of N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is QAVWMHQPLFWQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N5/c1-3-33(4-2)13-7-10-31-24-17-21(30)18-25-22(24)19-27-28(32-25)23-16-20(29)8-9-26(23)35(27)15-14-34-11-5-6-12-34/h8-9,16-19,31H,3-7,10-15H2,1-2H3.
What are the key properties of N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine?
N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 512.53 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,7-dichloro-10-(2-pyrrolidin-1-ylethyl)indolo[3,2-b]quinolin-1-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 118728380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).