[3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate

C22H30N3O4P — CID 167375820

IUPAC[3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate
SMILESCC(c1ccc(N(C)C)cc1)c1[nH]c2cccc(OP(=O)(O)O)c2c1CCN(C)C
InChIInChI=1S/C22H30N3O4P/c1-15(16-9-11-17(12-10-16)25(4)5)22-18(13-14-24(2)3)21-19(23-22)7-6-8-20(21)29-30(26,27)28/h6-12,15,23H,13-14H2,1-5H3,(H2,26,27,28)
InChIKeyMSQSFJQDDBOKHM-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.96
Rot. Bonds8

About [3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate

[3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate (PubChem CID 167375820) has the molecular formula C22H30N3O4P and a molecular weight of 431.47 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate
PubChem CID167375820
Molecular FormulaC22H30N3O4P
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name[3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate
SMILESCC(c1ccc(N(C)C)cc1)c1[nH]c2cccc(OP(=O)(O)O)c2c1CCN(C)C
InChIInChI=1S/C22H30N3O4P/c1-15(16-9-11-17(12-10-16)25(4)5)22-18(13-14-24(2)3)21-19(23-22)7-6-8-20(21)29-30(26,27)28/h6-12,15,23H,13-14H2,1-5H3,(H2,26,27,28)
InChIKeyMSQSFJQDDBOKHM-UHFFFAOYSA-N
XLogP3.96
TPSA89.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[8-[2-(dimethylamino)ethyl]naphthalen-1-yl] dihydrogen phosphate
CID 178091436
[3-[2-(dimethylamino)ethyl]-2-iodo-1H-indol-4-yl] propanoate
CID 162478106
[2-chloro-3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] hexanoate
CID 162478154
[3-hydroxy-2-[1-(4-hydroxyphenyl)ethyl]phenyl] dihydrogen phosphate
CID 70148143
[3-[2-(dimethylamino)ethyl]-7-methyl-1H-indol-4-yl] dihydrogen phosphate
CID 162744827
dimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
CID 160527949
3-[2-(dimethylamino)ethyl]-1H-indol-2-amine
CID 54239513
[[4-(dimethylamino)phenyl]-hydroxymethyl]phosphonic acid
CID 19356884
N,N-dimethyl-2-(4-propan-2-yloxy-1H-indol-3-yl)ethanamine
CID 131852240
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-1H-indol-4-yl] dihydrogen phosphate
CID 169286665
3-[3-[3-(dimethylamino)propyl]-1H-indol-2-yl]-4-iminohexan-2-one
CID 54172005

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate (CID 167375820) is [3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate is CC(c1ccc(N(C)C)cc1)c1[nH]c2cccc(OP(=O)(O)O)c2c1CCN(C)C.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate?
The InChIKey is MSQSFJQDDBOKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N3O4P/c1-15(16-9-11-17(12-10-16)25(4)5)22-18(13-14-24(2)3)21-19(23-22)7-6-8-20(21)29-30(26,27)28/h6-12,15,23H,13-14H2,1-5H3,(H2,26,27,28).
What are the key properties of [3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate?
[3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate has a molecular weight of 431.47 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-2-[1-[4-(dimethylamino)phenyl]ethyl]-1H-indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 167375820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).