1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid

C23H25FN2O4 — CID 53208481

IUPAC1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCC3CCCO3)c(C(=O)O)n(Cc3ccccc3F)c2c1
InChIInChI=1S/C23H25FN2O4/c1-29-16-8-9-18-19(13-25-12-17-6-4-10-30-17)22(23(27)28)26(21(18)11-16)14-15-5-2-3-7-20(15)24/h2-3,5,7-9,11,17,25H,4,6,10,12-14H2,1H3,(H,27,28)
InChIKeyDNDCBDPVFLTCMV-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.80
Rot. Bonds8

About 1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid

1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid (PubChem CID 53208481) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
PubChem CID53208481
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
SMILESCOc1ccc2c(CNCC3CCCO3)c(C(=O)O)n(Cc3ccccc3F)c2c1
InChIInChI=1S/C23H25FN2O4/c1-29-16-8-9-18-19(13-25-12-17-6-4-10-30-17)22(23(27)28)26(21(18)11-16)14-15-5-2-3-7-20(15)24/h2-3,5,7-9,11,17,25H,4,6,10,12-14H2,1H3,(H,27,28)
InChIKeyDNDCBDPVFLTCMV-UHFFFAOYSA-N
XLogP3.80
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[[(2,5-dimethoxyphenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208497
3-[[(3-bromophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208504
3-[[(3-chlorophenyl)methylamino]methyl]-1-[(2-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208465
1-[(3-chlorophenyl)methyl]-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 126457150
3-[(cyclopentylamino)methyl]-1-[(4-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53208611
3-[[2-(2,5-dimethoxyphenyl)ethylamino]methyl]-6-methyl-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53209105
3-[[2-(4-ethoxyphenyl)ethylamino]methyl]-6-methoxy-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
CID 53208461
1-[(2-fluorophenyl)methyl]-3-(propylaminomethyl)indole-2-carboxylic acid
CID 53207040
1-[(2-chloro-4-fluorophenyl)methyl]-3-[[(4-fluorophenyl)methylamino]methyl]-6-methoxyindole-2-carboxylic acid
CID 53208520
3-[[2-(2-chlorophenyl)ethylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209054
3-[[(2-ethoxyphenyl)methylamino]methyl]-1-[(3-fluorophenyl)methyl]-6-methoxyindole-2-carboxylic acid
CID 53209057
3-[(cyclooctylamino)methyl]-1-ethyl-6-methoxyindole-2-carboxylic acid
CID 53208669

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid (CID 53208481) is 1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid is COc1ccc2c(CNCC3CCCO3)c(C(=O)O)n(Cc3ccccc3F)c2c1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
The InChIKey is DNDCBDPVFLTCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-29-16-8-9-18-19(13-25-12-17-6-4-10-30-17)22(23(27)28)26(21(18)11-16)14-15-5-2-3-7-20(15)24/h2-3,5,7-9,11,17,25H,4,6,10,12-14H2,1H3,(H,27,28).
What are the key properties of 1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid?
1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid has a molecular weight of 412.46 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-6-methoxy-3-[(oxolan-2-ylmethylamino)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).