(5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide

C16H15BrClN2O5P — CID 175471413

IUPAC(5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1.O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C8H6BrClNO4P.C8H9NO/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(5-3-6)8(9)10/h1-3,11H,(H2,12,13,14);2-5H,1H3,(H2,9,10)
InChIKeyCJFRXPHSHUCQBC-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.15
Rot. Bonds3

About (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide

(5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide (PubChem CID 175471413) has the molecular formula C16H15BrClN2O5P and a molecular weight of 461.64 g/mol. Its IUPAC name is (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide.

Molecular Properties

Compound Name(5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide
PubChem CID175471413
Molecular FormulaC16H15BrClN2O5P
Molecular Weight461.64 g/mol
Exact Mass459.96
IUPAC Name(5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1.O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12
InChIInChI=1S/C8H6BrClNO4P.C8H9NO/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(5-3-6)8(9)10/h1-3,11H,(H2,12,13,14);2-5H,1H3,(H2,9,10)
InChIKeyCJFRXPHSHUCQBC-UHFFFAOYSA-N
XLogP4.15
TPSA125.64 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium
CID 24801987
5-bromo-4-chloro-1H-indol-3-ol;4-methylaniline;phosphoric acid
CID 174435153
azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 90471036
(6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate
CID 67724966
(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate
CID 174758469
5-bromo-4-chloro-3-methyl-1H-indole
CID 58220952
[(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
CID 67541642
(3-bromo-2-chlorophenyl) dihydrogen phosphate
CID 54375223
6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 4156542
2-aminoacetamide;(4-methylphenyl) dihydrogen phosphate
CID 165116957
(2S,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-methyloxane-3,4,5-triol
CID 24801958
5-bromo-4-chloro-1H-indol-3-ol;phosphorous acid
CID 69379788

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide?
The IUPAC name of (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide (CID 175471413) is (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide.
What is the SMILES notation for (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide?
The canonical SMILES for (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide is Cc1ccc(C(N)=O)cc1.O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12.
What is the InChIKey of (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide?
The InChIKey is CJFRXPHSHUCQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClNO4P.C8H9NO/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;1-6-2-4-7(5-3-6)8(9)10/h1-3,11H,(H2,12,13,14);2-5H,1H3,(H2,9,10).
What are the key properties of (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide?
(5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide has a molecular weight of 461.64 g/mol, XLogP of 4.15, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide is sourced from PubChem (CID 175471413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).