(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine

C28H37N4O4P — CID 170760021

IUPAC(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine
SMILESCN1CCCC1.Cc1c[nH]c2cccc(OP(=O)(O)Oc3cccc4[nH]cc(CC5CCCN5C)c34)c12
InChIInChI=1S/C23H26N3O4P.C5H11N/c1-15-13-24-18-7-3-9-20(22(15)18)29-31(27,28)30-21-10-4-8-19-23(21)16(14-25-19)12-17-6-5-11-26(17)2;1-6-4-2-3-5-6/h3-4,7-10,13-14,17,24-25H,5-6,11-12H2,1-2H3,(H,27,28);2-5H2,1H3
InChIKeyJWLAQOVBGPDAID-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.86
Rot. Bonds6

About (3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine

(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine (PubChem CID 170760021) has the molecular formula C28H37N4O4P and a molecular weight of 524.60 g/mol. Its IUPAC name is (3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine.

Molecular Properties

Compound Name(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine
PubChem CID170760021
Molecular FormulaC28H37N4O4P
Molecular Weight524.60 g/mol
Exact Mass524.26
IUPAC Name(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine
SMILESCN1CCCC1.Cc1c[nH]c2cccc(OP(=O)(O)Oc3cccc4[nH]cc(CC5CCCN5C)c34)c12
InChIInChI=1S/C23H26N3O4P.C5H11N/c1-15-13-24-18-7-3-9-20(22(15)18)29-31(27,28)30-21-10-4-8-19-23(21)16(14-25-19)12-17-6-5-11-26(17)2;1-6-4-2-3-5-6/h3-4,7-10,13-14,17,24-25H,5-6,11-12H2,1-2H3,(H,27,28);2-5H2,1H3
InChIKeyJWLAQOVBGPDAID-UHFFFAOYSA-N
XLogP5.86
TPSA93.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-(3-methyl-1H-indol-4-yl) 4-O-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-4-yl] butanedioate
CID 170760018
4-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 170305481
[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
bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
CID 170759995
2-(4-methoxy-1H-indol-3-yl)-1-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]ethanone
CID 136521359
[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286665
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
3-[dideuterio-[(2R)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]-4-methyl-1H-indole
CID 163470216
[(2S)-1-[2-(4-ethoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]methanol
CID 171079991
[(2R)-2-[(4-phenylmethoxy-1H-indol-3-yl)methyl]pyrrolidin-1-yl] benzoate
CID 156821027
[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286698

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine?
The IUPAC name of (3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine (CID 170760021) is (3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine.
What is the SMILES notation for (3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine?
The canonical SMILES for (3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine is CN1CCCC1.Cc1c[nH]c2cccc(OP(=O)(O)Oc3cccc4[nH]cc(CC5CCCN5C)c34)c12.
What is the InChIKey of (3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine?
The InChIKey is JWLAQOVBGPDAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O4P.C5H11N/c1-15-13-24-18-7-3-9-20(22(15)18)29-31(27,28)30-21-10-4-8-19-23(21)16(14-25-19)12-17-6-5-11-26(17)2;1-6-4-2-3-5-6/h3-4,7-10,13-14,17,24-25H,5-6,11-12H2,1-2H3,(H,27,28);2-5H2,1H3.
What are the key properties of (3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine?
(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine has a molecular weight of 524.60 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine is sourced from PubChem (CID 170760021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).