N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine

C30H35ClN4O — CID 77439778

IUPACN-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine
SMILESCC1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccc(N(C)Cc3ccccc3)cc12
InChIInChI=1S/C30H35ClN4O/c1-23-8-6-17-34(23)18-7-19-36-30-28-20-27(33(2)21-24-9-4-3-5-10-24)15-16-29(28)35(32-30)22-25-11-13-26(31)14-12-25/h3-5,9-16,20,23H,6-8,17-19,21-22H2,1-2H3
InChIKeyHYOKHTFXDLYPNN-UHFFFAOYSA-N
MW503.09 g/mol
LogP6.63
Rot. Bonds10

About N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine

N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine (PubChem CID 77439778) has the molecular formula C30H35ClN4O and a molecular weight of 503.09 g/mol. Its IUPAC name is N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine.

Molecular Properties

Compound NameN-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine
PubChem CID77439778
Molecular FormulaC30H35ClN4O
Molecular Weight503.09 g/mol
Exact Mass502.25
IUPAC NameN-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine
SMILESCC1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccc(N(C)Cc3ccccc3)cc12
InChIInChI=1S/C30H35ClN4O/c1-23-8-6-17-34(23)18-7-19-36-30-28-20-27(33(2)21-24-9-4-3-5-10-24)15-16-29(28)35(32-30)22-25-11-13-26(31)14-12-25/h3-5,9-16,20,23H,6-8,17-19,21-22H2,1-2H3
InChIKeyHYOKHTFXDLYPNN-UHFFFAOYSA-N
XLogP6.63
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine
CID 77439779
1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole
CID 67965903
ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate
CID 67964881
1-[(4-chlorophenyl)methyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]indazole
CID 15254726
5-chloro-1-[(4-chlorophenyl)methyl]-3-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]indazole
CID 70852749
3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole
CID 67964835
1-benzyl-5-methyl-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
CID 162338049
1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol
CID 77439773
3-(1-benzyl-5-methylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine;methane
CID 158883315
1-[(4-chlorophenyl)methyl]-3-(1-methylazepan-4-yl)oxyindazole
CID 15254725
2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 53363720
1-benzyl-3-[3-(dimethylamino)propoxy]indazol-5-ol;hydrochloride
CID 131667992

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine?
The IUPAC name of N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine (CID 77439778) is N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine.
What is the SMILES notation for N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine?
The canonical SMILES for N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine is CC1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccc(N(C)Cc3ccccc3)cc12.
What is the InChIKey of N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine?
The InChIKey is HYOKHTFXDLYPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O/c1-23-8-6-17-34(23)18-7-19-36-30-28-20-27(33(2)21-24-9-4-3-5-10-24)15-16-29(28)35(32-30)22-25-11-13-26(31)14-12-25/h3-5,9-16,20,23H,6-8,17-19,21-22H2,1-2H3.
What are the key properties of N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine?
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine has a molecular weight of 503.09 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine is sourced from PubChem (CID 77439778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).