1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid

C25H26FN3O3 — CID 163850609

IUPAC1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(C1C(=O)NC=CC1C)c(C(=O)O)n2Cc1cc(CN)ccc1F
InChIInChI=1S/C25H26FN3O3/c1-3-15-5-7-20-18(11-15)22(21-14(2)8-9-28-24(21)30)23(25(31)32)29(20)13-17-10-16(12-27)4-6-19(17)26/h4-11,14,21H,3,12-13,27H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyOUAQDCJWCBQJNP-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.91
Rot. Bonds6

About 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 163850609) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID163850609
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(C1C(=O)NC=CC1C)c(C(=O)O)n2Cc1cc(CN)ccc1F
InChIInChI=1S/C25H26FN3O3/c1-3-15-5-7-20-18(11-15)22(21-14(2)8-9-28-24(21)30)23(25(31)32)29(20)13-17-10-16(12-27)4-6-19(17)26/h4-11,14,21H,3,12-13,27H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyOUAQDCJWCBQJNP-UHFFFAOYSA-N
XLogP3.91
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(6-methyl-2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240848
1-[(2,5-difluorophenyl)methyl]-5-[(1S,2R)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 163611991
1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240832
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methylpiperidine-4-carboxamide
CID 43576079
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3-methylpiperidin-2-one
CID 113440359
[3-[[2-carboxy-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indol-1-yl]methyl]-4-fluorophenyl]-methoxy-oxoazanium
CID 163975680
5-ethyl-1-[[2-fluoro-5-(2-oxopropyl)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide
CID 58132751
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one
CID 63002654
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-3-propylimidazol-2-one
CID 80579569
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-4-ethylpiperazine-2,5-dione
CID 79936353
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334
1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylic acid
CID 19914749

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 163850609) is 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid is CCc1ccc2c(c1)c(C1C(=O)NC=CC1C)c(C(=O)O)n2Cc1cc(CN)ccc1F.
What is the InChIKey of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is OUAQDCJWCBQJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-3-15-5-7-20-18(11-15)22(21-14(2)8-9-28-24(21)30)23(25(31)32)29(20)13-17-10-16(12-27)4-6-19(17)26/h4-11,14,21H,3,12-13,27H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 435.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-5-ethyl-3-(4-methyl-2-oxo-3,4-dihydro-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 163850609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).