4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid

C25H27N3O4 — CID 166835376

IUPAC4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
SMILESCCN(CC=O)C(=O)C1Cc2c(n(Cc3ccc(C(=O)O)cc3)c3ccccc23)CN1C
InChIInChI=1S/C25H27N3O4/c1-3-27(12-13-29)24(30)22-14-20-19-6-4-5-7-21(19)28(23(20)16-26(22)2)15-17-8-10-18(11-9-17)25(31)32/h4-11,13,22H,3,12,14-16H2,1-2H3,(H,31,32)
InChIKeyUAJBBXUXJAHFKU-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.79
Rot. Bonds7

About 4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid

4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid (PubChem CID 166835376) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
PubChem CID166835376
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
SMILESCCN(CC=O)C(=O)C1Cc2c(n(Cc3ccc(C(=O)O)cc3)c3ccccc23)CN1C
InChIInChI=1S/C25H27N3O4/c1-3-27(12-13-29)24(30)22-14-20-19-6-4-5-7-21(19)28(23(20)16-26(22)2)15-17-8-10-18(11-9-17)25(31)32/h4-11,13,22H,3,12,14-16H2,1-2H3,(H,31,32)
InChIKeyUAJBBXUXJAHFKU-UHFFFAOYSA-N
XLogP2.79
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[[9-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carbonyl]-formylamino]propanoate
CID 144849238
9-[(4-fluorophenyl)methyl]-N-formyl-2-methyl-N-[3-(methylsulfanylamino)-3-oxopropyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 144849215
4-[[6-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl]methyl]benzoic acid
CID 130238392
4-[[2-[formyl(methyl)carbamoyl]-4-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 118884500
2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 43866445
4-[[2-formyl-4-(methylaminomethyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid
CID 145012418
N-ethyl-2-formyl-5-[[4-(hydroxycarbamoyl)phenyl]methyl]-N-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-1-carboxamide
CID 137397839
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
CID 43628513
6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 118884643
4-(9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-9-ylmethyl)-N-methylbenzamide
CID 130258049
4-[(2-benzyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)methyl]-N-hydroxybenzamide;2,2,2-trifluoroacetic acid
CID 56950703
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid (CID 166835376) is 4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid is CCN(CC=O)C(=O)C1Cc2c(n(Cc3ccc(C(=O)O)cc3)c3ccccc23)CN1C.
What is the InChIKey of 4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
The InChIKey is UAJBBXUXJAHFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-27(12-13-29)24(30)22-14-20-19-6-4-5-7-21(19)28(23(20)16-26(22)2)15-17-8-10-18(11-9-17)25(31)32/h4-11,13,22H,3,12,14-16H2,1-2H3,(H,31,32).
What are the key properties of 4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid?
4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid has a molecular weight of 433.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[ethyl(2-oxoethyl)carbamoyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]methyl]benzoic acid is sourced from PubChem (CID 166835376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).