bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate

C28H35N4O4P — CID 170759995

IUPACbis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
SMILESO=P(O)(Oc1cccc2[nH]cc(CCN3CCCC3)c12)Oc1cccc2[nH]cc(CCN3CCCC3)c12
InChIInChI=1S/C28H35N4O4P/c33-37(34,35-25-9-5-7-23-27(25)21(19-29-23)11-17-31-13-1-2-14-31)36-26-10-6-8-24-28(26)22(20-30-24)12-18-32-15-3-4-16-32/h5-10,19-20,29-30H,1-4,11-18H2,(H,33,34)
InChIKeySRWULMTVGQROAQ-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.48
Rot. Bonds10

About bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate

bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate (PubChem CID 170759995) has the molecular formula C28H35N4O4P and a molecular weight of 522.59 g/mol. Its IUPAC name is bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate.

Molecular Properties

Compound Namebis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
PubChem CID170759995
Molecular FormulaC28H35N4O4P
Molecular Weight522.59 g/mol
Exact Mass522.24
IUPAC Namebis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
SMILESO=P(O)(Oc1cccc2[nH]cc(CCN3CCCC3)c12)Oc1cccc2[nH]cc(CCN3CCCC3)c12
InChIInChI=1S/C28H35N4O4P/c33-37(34,35-25-9-5-7-23-27(25)21(19-29-23)11-17-31-13-1-2-14-31)36-26-10-6-8-24-28(26)22(20-30-24)12-18-32-15-3-4-16-32/h5-10,19-20,29-30H,1-4,11-18H2,(H,33,34)
InChIKeySRWULMTVGQROAQ-UHFFFAOYSA-N
XLogP5.48
TPSA93.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.48
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

(3-methyl-1H-indol-4-yl) [3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indol-4-yl] hydrogen phosphate;1-methylpyrrolidine
CID 170760021
3-[2-(azetidin-1-yl)ethyl]-1H-indol-4-ol
CID 166629733
[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286665
[3-[2-(2,3-diethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286698
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
2-(azetidin-1-yl)ethyl [3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] carbonate
CID 167476975
2-[4-[hydroxy(phenylmethoxy)phosphoryl]oxy-1H-indol-3-yl]ethyl-dimethylazanium
CID 147653836
4-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole
CID 170305481
[(2S)-1-[2-(4-ethoxy-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]methanol
CID 171079991
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxymethyl N-[2-(azetidin-1-yl)ethyl]carbamate
CID 167477048
2-(4-methoxy-1H-indol-3-yl)-1-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]ethanone
CID 136521359

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate?
The IUPAC name of bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate (CID 170759995) is bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate.
What is the SMILES notation for bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate?
The canonical SMILES for bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate is O=P(O)(Oc1cccc2[nH]cc(CCN3CCCC3)c12)Oc1cccc2[nH]cc(CCN3CCCC3)c12.
What is the InChIKey of bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate?
The InChIKey is SRWULMTVGQROAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N4O4P/c33-37(34,35-25-9-5-7-23-27(25)21(19-29-23)11-17-31-13-1-2-14-31)36-26-10-6-8-24-28(26)22(20-30-24)12-18-32-15-3-4-16-32/h5-10,19-20,29-30H,1-4,11-18H2,(H,33,34).
What are the key properties of bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate?
bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate has a molecular weight of 522.59 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate is sourced from PubChem (CID 170759995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).