2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide

C25H28N2O5 — CID 142148716

IUPAC2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide
SMILESCC(=O)c1c(C)n(Cc2ccccc2)c2c3c(cc(OCC(=O)O)c12)CCCC3.NC=O
InChIInChI=1S/C24H25NO4.CH3NO/c1-15-22(16(2)26)23-20(29-14-21(27)28)12-18-10-6-7-11-19(18)24(23)25(15)13-17-8-4-3-5-9-17;2-1-3/h3-5,8-9,12H,6-7,10-11,13-14H2,1-2H3,(H,27,28);1H,(H2,2,3)
InChIKeyFFWOXRDCVYAZRS-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.64
Rot. Bonds6

About 2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide

2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide (PubChem CID 142148716) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide.

Molecular Properties

Compound Name2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide
PubChem CID142148716
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide
SMILESCC(=O)c1c(C)n(Cc2ccccc2)c2c3c(cc(OCC(=O)O)c12)CCCC3.NC=O
InChIInChI=1S/C24H25NO4.CH3NO/c1-15-22(16(2)26)23-20(29-14-21(27)28)12-18-10-6-7-11-19(18)24(23)25(15)13-17-8-4-3-5-9-17;2-1-3/h3-5,8-9,12H,6-7,10-11,13-14H2,1-2H3,(H,27,28);1H,(H2,2,3)
InChIKeyFFWOXRDCVYAZRS-UHFFFAOYSA-N
XLogP3.64
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-3-yl]-2-oxoacetamide;2-[(1-benzyl-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 159443697
2-[4-[2-(benzenesulfonamido)-2-oxoethoxy]-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-3-yl]-2-oxoacetamide
CID 11365008
2-[(1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 22268689
2-[[1-[(2E,4E)-2-ethyl-5-fluorohexa-2,4-dienyl]-2-methyl-3-oxaldehydoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
CID 142148700
1-(1-benzyl-4-methoxy-7,8-dihydro-6H-cyclopenta[g]indol-2-yl)ethanone
CID 11336158
methyl 2-[[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzyl-1,2,3,4-tetrahydrobenzo[a]carbazol-6-yl]oxy]acetate
CID 20769050
methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
CID 158081215
2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetic acid
CID 22268702
2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
methyl 2-[[1-[(4-fluorophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
CID 11474082
2-[(5-benzyl-1-carbamoyl-7,8,9,10-tetrahydrobenzo[b]carbazol-11-yl)oxy]acetate
CID 23593987
2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid
CID 70009669

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide?
The IUPAC name of 2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide (CID 142148716) is 2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide.
What is the SMILES notation for 2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide?
The canonical SMILES for 2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide is CC(=O)c1c(C)n(Cc2ccccc2)c2c3c(cc(OCC(=O)O)c12)CCCC3.NC=O.
What is the InChIKey of 2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide?
The InChIKey is FFWOXRDCVYAZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4.CH3NO/c1-15-22(16(2)26)23-20(29-14-21(27)28)12-18-10-6-7-11-19(18)24(23)25(15)13-17-8-4-3-5-9-17;2-1-3/h3-5,8-9,12H,6-7,10-11,13-14H2,1-2H3,(H,27,28);1H,(H2,2,3).
What are the key properties of 2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide?
2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide has a molecular weight of 436.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyl-1-benzyl-2-methyl-6,7,8,9-tetrahydrobenzo[g]indol-4-yl)oxy]acetic acid;formamide is sourced from PubChem (CID 142148716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).