(2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline

C15H16ClN2O4P — CID 174947086

IUPAC(2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline
SMILESCc1ccccc1N.O=P(O)(O)Oc1c(Cl)[nH]c2ccccc12
InChIInChI=1S/C8H7ClNO4P.C7H9N/c9-8-7(14-15(11,12)13)5-3-1-2-4-6(5)10-8;1-6-4-2-3-5-7(6)8/h1-4,10H,(H2,11,12,13);2-5H,8H2,1H3
InChIKeyHPOMRWISAAZCRK-UHFFFAOYSA-N
MW354.73 g/mol
LogP3.87
Rot. Bonds2

About (2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline

(2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline (PubChem CID 174947086) has the molecular formula C15H16ClN2O4P and a molecular weight of 354.73 g/mol. Its IUPAC name is (2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline.

Molecular Properties

Compound Name(2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline
PubChem CID174947086
Molecular FormulaC15H16ClN2O4P
Molecular Weight354.73 g/mol
Exact Mass354.05
IUPAC Name(2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline
SMILESCc1ccccc1N.O=P(O)(O)Oc1c(Cl)[nH]c2ccccc12
InChIInChI=1S/C8H7ClNO4P.C7H9N/c9-8-7(14-15(11,12)13)5-3-1-2-4-6(5)10-8;1-6-4-2-3-5-7(6)8/h1-4,10H,(H2,11,12,13);2-5H,8H2,1H3
InChIKeyHPOMRWISAAZCRK-UHFFFAOYSA-N
XLogP3.87
TPSA108.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.73
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline?
The IUPAC name of (2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline (CID 174947086) is (2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline.
What is the SMILES notation for (2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline?
The canonical SMILES for (2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline is Cc1ccccc1N.O=P(O)(O)Oc1c(Cl)[nH]c2ccccc12.
What is the InChIKey of (2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline?
The InChIKey is HPOMRWISAAZCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClNO4P.C7H9N/c9-8-7(14-15(11,12)13)5-3-1-2-4-6(5)10-8;1-6-4-2-3-5-7(6)8/h1-4,10H,(H2,11,12,13);2-5H,8H2,1H3.
What are the key properties of (2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline?
(2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline has a molecular weight of 354.73 g/mol, XLogP of 3.87, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1H-indol-3-yl) dihydrogen phosphate;2-methylaniline is sourced from PubChem (CID 174947086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).