3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid

C38H39N3O4 — CID 10054337

IUPAC3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
SMILESCc1nc2c(c(C)c1CCC(=O)O)c1ccccc1n2Cc1ccc(C(C(=O)N2Cc3ccccc3C2)C2CCOCC2)cc1
InChIInChI=1S/C38H39N3O4/c1-24-31(15-16-34(42)43)25(2)39-37-35(24)32-9-5-6-10-33(32)41(37)21-26-11-13-27(14-12-26)36(28-17-19-45-20-18-28)38(44)40-22-29-7-3-4-8-30(29)23-40/h3-14,28,36H,15-23H2,1-2H3,(H,42,43)
InChIKeyOTAXRVUIQDWJBK-UHFFFAOYSA-N
MW601.75 g/mol
LogP6.92
Rot. Bonds8

About 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid

3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid (PubChem CID 10054337) has the molecular formula C38H39N3O4 and a molecular weight of 601.75 g/mol. Its IUPAC name is 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
PubChem CID10054337
Molecular FormulaC38H39N3O4
Molecular Weight601.75 g/mol
Exact Mass601.29
IUPAC Name3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
SMILESCc1nc2c(c(C)c1CCC(=O)O)c1ccccc1n2Cc1ccc(C(C(=O)N2Cc3ccccc3C2)C2CCOCC2)cc1
InChIInChI=1S/C38H39N3O4/c1-24-31(15-16-34(42)43)25(2)39-37-35(24)32-9-5-6-10-33(32)41(37)21-26-11-13-27(14-12-26)36(28-17-19-45-20-18-28)38(44)40-22-29-7-3-4-8-30(29)23-40/h3-14,28,36H,15-23H2,1-2H3,(H,42,43)
InChIKeyOTAXRVUIQDWJBK-UHFFFAOYSA-N
XLogP6.92
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid with MolForge

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Related Compounds

3-[2,4-dimethyl-9-[[4-[1-(oxan-4-yl)-2-oxo-2-piperidin-1-ylethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoic acid
CID 10325652
3-[9-[[4-[2-(2,5-dihydropyrrol-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
CID 11757322
3-[9-[[4-[2-(4-ethylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
CID 10461151
3-[9-[[4-[2-(4-cyclohexylpiperazin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
CID 10372075
3-[9-[[4-[2-[(2-fluorophenyl)methylamino]-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid
CID 10100229
3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanamide
CID 10393584
benzyl 3-[2,4-dimethyl-9-[[4-[(1S)-1-(oxan-4-yl)-2-oxo-2-(4-propylpiperazin-1-yl)ethyl]phenyl]methyl]pyrido[2,3-b]indol-3-yl]propanoate
CID 86601285
3-[9-[[4-[2-(benzylamino)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4,6-trimethylpyrido[2,3-b]indol-3-yl]propanoic acid
CID 10031549
(2S)-2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-(1-phenylethenyl)acetamide
CID 59942167
(2S)-2-cyclohexyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 10119877
actinium;[4-[1-[[2-cyclopentyl-2-[4-[(2,4-dimethylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetyl]amino]-2-hydroxyethyl]phenyl]azanide
CID 22896621
2-cyclohexyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-[4-[(4-methylpyrido[2,3-b]indol-9-yl)methyl]phenyl]acetamide
CID 142034937

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?
The IUPAC name of 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid (CID 10054337) is 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid is Cc1nc2c(c(C)c1CCC(=O)O)c1ccccc1n2Cc1ccc(C(C(=O)N2Cc3ccccc3C2)C2CCOCC2)cc1.
What is the InChIKey of 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?
The InChIKey is OTAXRVUIQDWJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O4/c1-24-31(15-16-34(42)43)25(2)39-37-35(24)32-9-5-6-10-33(32)41(37)21-26-11-13-27(14-12-26)36(28-17-19-45-20-18-28)38(44)40-22-29-7-3-4-8-30(29)23-40/h3-14,28,36H,15-23H2,1-2H3,(H,42,43).
What are the key properties of 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid?
3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid has a molecular weight of 601.75 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[4-[2-(1,3-dihydroisoindol-2-yl)-1-(oxan-4-yl)-2-oxoethyl]phenyl]methyl]-2,4-dimethylpyrido[2,3-b]indol-3-yl]propanoic acid is sourced from PubChem (CID 10054337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).