ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate

C24H28ClN3O3 — CID 67964881

IUPACethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C24H28ClN3O3/c1-2-30-24(29)22-9-5-14-27(22)15-6-16-31-23-20-7-3-4-8-21(20)28(26-23)17-18-10-12-19(25)13-11-18/h3-4,7-8,10-13,22H,2,5-6,9,14-17H2,1H3/t22-/m0/s1
InChIKeyUZECDJRQGCBQOF-QFIPXVFZSA-N
MW441.96 g/mol
LogP4.53
Rot. Bonds9

About ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate (PubChem CID 67964881) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate
PubChem CID67964881
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Nameethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C24H28ClN3O3/c1-2-30-24(29)22-9-5-14-27(22)15-6-16-31-23-20-7-3-4-8-21(20)28(26-23)17-18-10-12-19(25)13-11-18/h3-4,7-8,10-13,22H,2,5-6,9,14-17H2,1H3/t22-/m0/s1
InChIKeyUZECDJRQGCBQOF-QFIPXVFZSA-N
XLogP4.53
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]indazole
CID 15254726
3-[3-(azepan-1-yl)propoxy]-1-[(4-chlorophenyl)methyl]indazole
CID 67964835
1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-3,4-diol
CID 77439773
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]-N-phenylindazol-5-amine
CID 77439779
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methyl-3-[3-(2-methylpyrrolidin-1-yl)propoxy]indazol-5-amine
CID 77439778
1-[(4-chlorophenyl)methyl]-3-(1-methylazepan-4-yl)oxyindazole
CID 15254725
1-[(4-chlorophenyl)methyl]-3-(1-methylpiperidin-4-yl)oxyindazole
CID 67698618
ethyl 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62028172
ethyl 1-[2-(2-methylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 62028747
ethyl 1-(quinolin-4-ylmethyl)pyrrolidine-2-carboxylate
CID 79232010
1-[(4-chlorophenyl)methyl]-5-(5-methoxy-3-pyridinyl)-3-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]indazole
CID 67965903

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate (CID 67964881) is ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate?
The InChIKey is UZECDJRQGCBQOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-2-30-24(29)22-9-5-14-27(22)15-6-16-31-23-20-7-3-4-8-21(20)28(26-23)17-18-10-12-19(25)13-11-18/h3-4,7-8,10-13,22H,2,5-6,9,14-17H2,1H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate has a molecular weight of 441.96 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[3-[1-[(4-chlorophenyl)methyl]indazol-3-yl]oxypropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67964881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).