1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate

C27H29N3O4 — CID 170760018

IUPAC1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate
SMILESCc1c[nH]c2cccc(OC(=O)CCC(=O)Oc3cccc4[nH]cc(C[C@H]5CCCN5C)c34)c12
InChIInChI=1S/C27H29N3O4/c1-17-15-28-20-7-3-9-22(26(17)20)33-24(31)11-12-25(32)34-23-10-4-8-21-27(23)18(16-29-21)14-19-6-5-13-30(19)2/h3-4,7-10,15-16,19,28-29H,5-6,11-14H2,1-2H3/t19-/m1/s1
InChIKeyHQJLDPFTHBVYGS-LJQANCHMSA-N
MW459.55 g/mol
LogP4.89
Rot. Bonds7

About 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate

1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate (PubChem CID 170760018) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate.

Molecular Properties

Compound Name1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate
PubChem CID170760018
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate
SMILESCc1c[nH]c2cccc(OC(=O)CCC(=O)Oc3cccc4[nH]cc(C[C@H]5CCCN5C)c34)c12
InChIInChI=1S/C27H29N3O4/c1-17-15-28-20-7-3-9-22(26(17)20)33-24(31)11-12-25(32)34-23-10-4-8-21-27(23)18(16-29-21)14-19-6-5-13-30(19)2/h3-4,7-10,15-16,19,28-29H,5-6,11-14H2,1-2H3/t19-/m1/s1
InChIKeyHQJLDPFTHBVYGS-LJQANCHMSA-N
XLogP4.89
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate 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

[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] N-[2-[[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl]oxycarbonylamino]ethyl]carbamate
CID 170760007
(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine
CID 170760021
4-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 170305481
2-(4-methoxy-1H-indol-3-yl)-1-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]ethanone
CID 136521359
[3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-1H-indol-4-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 156821054
5-fluoro-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 54476619
1-(2-methoxyphenyl)-2-[3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-5-yl]ethanone
CID 23003773
[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate
CID 156821027
4-(difluoromethoxy)-2-methyl-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
CID 178091747
3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-indole
CID 163470216
bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
CID 170759995
[(2S)-1-[2-(4-ethoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]methanol
CID 171079991

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate?
The IUPAC name of 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate (CID 170760018) is 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate.
What is the SMILES notation for 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate?
The canonical SMILES for 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate is Cc1c[nH]c2cccc(OC(=O)CCC(=O)Oc3cccc4[nH]cc(C[C@H]5CCCN5C)c34)c12.
What is the InChIKey of 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate?
The InChIKey is HQJLDPFTHBVYGS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17-15-28-20-7-3-9-22(26(17)20)33-24(31)11-12-25(32)34-23-10-4-8-21-27(23)18(16-29-21)14-19-6-5-13-30(19)2/h3-4,7-10,15-16,19,28-29H,5-6,11-14H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate?
1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate has a molecular weight of 459.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate is sourced from PubChem (CID 170760018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).