2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid

C24H27NO4 — CID 89273700

IUPAC2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid
SMILESCOOC(C)C1(c2ccc(Cn3c(C)c(C)c4cc(C(=O)O)ccc43)cc2)CC1
InChIInChI=1S/C24H27NO4/c1-15-16(2)25(22-10-7-19(23(26)27)13-21(15)22)14-18-5-8-20(9-6-18)24(11-12-24)17(3)29-28-4/h5-10,13,17H,11-12,14H2,1-4H3,(H,26,27)
InChIKeyPBVDDVXTIZKLJL-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.00
Rot. Bonds7

About 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid

2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid (PubChem CID 89273700) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid
PubChem CID89273700
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid
SMILESCOOC(C)C1(c2ccc(Cn3c(C)c(C)c4cc(C(=O)O)ccc43)cc2)CC1
InChIInChI=1S/C24H27NO4/c1-15-16(2)25(22-10-7-19(23(26)27)13-21(15)22)14-18-5-8-20(9-6-18)24(11-12-24)17(3)29-28-4/h5-10,13,17H,11-12,14H2,1-4H3,(H,26,27)
InChIKeyPBVDDVXTIZKLJL-UHFFFAOYSA-N
XLogP5.00
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(3-bromophenyl)ethyl]-2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxamide
CID 89273699
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
CID 71075415
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155061325
1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
CID 115942933
2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid
CID 29267362
1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
CID 20940136
1-benzyl-2,3-dimethyl-N-(4-phenylbutan-2-yl)indole-5-carboxamide
CID 20940145

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid (CID 89273700) is 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid is COOC(C)C1(c2ccc(Cn3c(C)c(C)c4cc(C(=O)O)ccc43)cc2)CC1.
What is the InChIKey of 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid?
The InChIKey is PBVDDVXTIZKLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-15-16(2)25(22-10-7-19(23(26)27)13-21(15)22)14-18-5-8-20(9-6-18)24(11-12-24)17(3)29-28-4/h5-10,13,17H,11-12,14H2,1-4H3,(H,26,27).
What are the key properties of 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid?
2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[[4-[1-(1-methylperoxyethyl)cyclopropyl]phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 89273700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).