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

C29H33ClN4O — CID 77439779

IUPAC1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine
SMILESCC1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccc(N(C)c3ccccc3)cc12
InChIInChI=1S/C29H33ClN4O/c1-22-8-6-17-33(22)18-7-19-35-29-27-20-26(32(2)25-9-4-3-5-10-25)15-16-28(27)34(31-29)21-23-11-13-24(30)14-12-23/h3-5,9-16,20,22H,6-8,17-19,21H2,1-2H3
InChIKeyAXHQJJSPNCHOIP-UHFFFAOYSA-N
MW489.06 g/mol
LogP6.76
Rot. Bonds9

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

1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine (PubChem CID 77439779) has the molecular formula C29H33ClN4O and a molecular weight of 489.06 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine
PubChem CID77439779
Molecular FormulaC29H33ClN4O
Molecular Weight489.06 g/mol
Exact Mass488.23
IUPAC Name1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine
SMILESCC1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccc(N(C)c3ccccc3)cc12
InChIInChI=1S/C29H33ClN4O/c1-22-8-6-17-33(22)18-7-19-35-29-27-20-26(32(2)25-9-4-3-5-10-25)15-16-28(27)34(31-29)21-23-11-13-24(30)14-12-23/h3-5,9-16,20,22H,6-8,17-19,21H2,1-2H3
InChIKeyAXHQJJSPNCHOIP-UHFFFAOYSA-N
XLogP6.76
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 56.76
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

Benzydamine
CID 12555
Benzydamine Hydrochloride
CID 65464
N,N-dimethyl-3-(1-phenylindazol-3-yl)oxypropan-1-amine
CID 200264
1-Benzyl-3-benzyloxy-5-nitro-indazole
CID 386338
3-(Cyclohexylmethoxy)-1-(cyclohexylmethyl)indazole
CID 76321622
3-(Naphthalen-1-ylmethoxy)-1-(2-pyrrolidin-1-ylethyl)indazol-5-amine
CID 76325235
(E)-N-methyl-N-[2-[2-(5-nitro-3-phenylmethoxyindazol-1-yl)ethoxy]ethyl]-3-phenylprop-2-en-1-amine
CID 46703746
N-methyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)-N-[(E)-3-phenylprop-2-enyl]pentan-1-amine
CID 46703747
4-(1-benzylindazol-3-yl)oxy-N,N-dimethylbutan-1-amine
CID 9797303
1-[(4-Chlorophenyl)methyl]-3-(3-pyrrolidin-1-ylpropoxy)indazole
CID 46935462
1-Benzyl-3-phenylmethoxyindazol-5-amine
CID 51357868
1H-Indazole, 1-benzyl-6-chloro-3-(3-(dimethylamino)propoxy)-, monohydrochloride
CID 200271

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine (CID 77439779) is 1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine is CC1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccc(N(C)c3ccccc3)cc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine?
The InChIKey is AXHQJJSPNCHOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O/c1-22-8-6-17-33(22)18-7-19-35-29-27-20-26(32(2)25-9-4-3-5-10-25)15-16-28(27)34(31-29)21-23-11-13-24(30)14-12-23/h3-5,9-16,20,22H,6-8,17-19,21H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine?
1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine has a molecular weight of 489.06 g/mol, XLogP of 6.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine is sourced from PubChem (CID 77439779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).