1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole

C23H28ClN3O2 — CID 46935455

IUPAC1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole
SMILESCOC[C@@H]1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C23H28ClN3O2/c1-28-17-20-6-4-13-26(20)14-5-15-29-23-21-7-2-3-8-22(21)27(25-23)16-18-9-11-19(24)12-10-18/h2-3,7-12,20H,4-6,13-17H2,1H3/t20-/m0/s1
InChIKeyNKDMAFLLRFYAQV-FQEVSTJZSA-N
MW413.95 g/mol
LogP4.62
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole

1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole (PubChem CID 46935455) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole
PubChem CID46935455
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole
SMILESCOC[C@@H]1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C23H28ClN3O2/c1-28-17-20-6-4-13-26(20)14-5-15-29-23-21-7-2-3-8-22(21)27(25-23)16-18-9-11-19(24)12-10-18/h2-3,7-12,20H,4-6,13-17H2,1H3/t20-/m0/s1
InChIKeyNKDMAFLLRFYAQV-FQEVSTJZSA-N
XLogP4.62
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole (CID 46935455) is 1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole is COC[C@@H]1CCCN1CCCOc1nn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole?
The InChIKey is NKDMAFLLRFYAQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-28-17-20-6-4-13-26(20)14-5-15-29-23-21-7-2-3-8-22(21)27(25-23)16-18-9-11-19(24)12-10-18/h2-3,7-12,20H,4-6,13-17H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole?
1-[(4-chlorophenyl)methyl]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole has a molecular weight of 413.95 g/mol, XLogP of 4.62, 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]-3-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propoxy]indazole is sourced from PubChem (CID 46935455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).