N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine

C23H31N5O — CID 25009892

IUPACN-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
SMILESCN(C)CCCOc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIInChI=1S/C23H31N5O/c1-27(2)11-3-13-29-22-7-4-18(5-8-22)16-28-12-10-21(17-28)25-20-6-9-23-19(14-20)15-24-26-23/h4-9,14-15,21,25H,3,10-13,16-17H2,1-2H3,(H,24,26)
InChIKeyQRMMOYFBMFFTSZ-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.58
Rot. Bonds9

About N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine

N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine (PubChem CID 25009892) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
PubChem CID25009892
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC NameN-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine
SMILESCN(C)CCCOc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1
InChIInChI=1S/C23H31N5O/c1-27(2)11-3-13-29-22-7-4-18(5-8-22)16-28-12-10-21(17-28)25-20-6-9-23-19(14-20)15-24-26-23/h4-9,14-15,21,25H,3,10-13,16-17H2,1-2H3,(H,24,26)
InChIKeyQRMMOYFBMFFTSZ-UHFFFAOYSA-N
XLogP3.58
TPSA56.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
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-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
The IUPAC name of N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine (CID 25009892) is N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine is CN(C)CCCOc1ccc(CN2CCC(Nc3ccc4[nH]ncc4c3)C2)cc1.
What is the InChIKey of N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
The InChIKey is QRMMOYFBMFFTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-27(2)11-3-13-29-22-7-4-18(5-8-22)16-28-12-10-21(17-28)25-20-6-9-23-19(14-20)15-24-26-23/h4-9,14-15,21,25H,3,10-13,16-17H2,1-2H3,(H,24,26).
What are the key properties of N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine?
N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine has a molecular weight of 393.54 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]-1H-indazol-5-amine is sourced from PubChem (CID 25009892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).