N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine

C29H29N5 — CID 68932914

IUPACN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc6[nH]ccc56)cc34)cc2)C1
InChIInChI=1S/C29H29N5/c1-33(2)23-14-17-34(19-23)22-9-7-21(8-10-22)32-29-13-16-31-28-11-6-20(18-26(28)29)24-4-3-5-27-25(24)12-15-30-27/h3-13,15-16,18,23,30H,14,17,19H2,1-2H3,(H,31,32)
InChIKeyGUCDDAAXOYMGPI-UHFFFAOYSA-N
MW447.59 g/mol
LogP6.27
Rot. Bonds5

About N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine

N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine (PubChem CID 68932914) has the molecular formula C29H29N5 and a molecular weight of 447.59 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine
PubChem CID68932914
Molecular FormulaC29H29N5
Molecular Weight447.59 g/mol
Exact Mass447.24
IUPAC NameN-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc6[nH]ccc56)cc34)cc2)C1
InChIInChI=1S/C29H29N5/c1-33(2)23-14-17-34(19-23)22-9-7-21(8-10-22)32-29-13-16-31-28-11-6-20(18-26(28)29)24-4-3-5-27-25(24)12-15-30-27/h3-13,15-16,18,23,30H,14,17,19H2,1-2H3,(H,31,32)
InChIKeyGUCDDAAXOYMGPI-UHFFFAOYSA-N
XLogP6.27
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine?
The IUPAC name of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine (CID 68932914) is N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine.
What is the SMILES notation for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine?
The canonical SMILES for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine is CN(C)C1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc6[nH]ccc56)cc34)cc2)C1.
What is the InChIKey of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine?
The InChIKey is GUCDDAAXOYMGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5/c1-33(2)23-14-17-34(19-23)22-9-7-21(8-10-22)32-29-13-16-31-28-11-6-20(18-26(28)29)24-4-3-5-27-25(24)12-15-30-27/h3-13,15-16,18,23,30H,14,17,19H2,1-2H3,(H,31,32).
What are the key properties of N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine?
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine has a molecular weight of 447.59 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine is sourced from PubChem (CID 68932914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).