(5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate

C16H12ClNO3 — CID 67802401

IUPAC(5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate
SMILESCn1c(OC(=O)O)c(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H12ClNO3/c1-18-13-8-7-11(17)9-12(13)14(15(18)21-16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
InChIKeyKKLUFOPIGHCSHO-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.56
Rot. Bonds2

About (5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate

(5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate (PubChem CID 67802401) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is (5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate
PubChem CID67802401
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name(5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate
SMILESCn1c(OC(=O)O)c(-c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H12ClNO3/c1-18-13-8-7-11(17)9-12(13)14(15(18)21-16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
InChIKeyKKLUFOPIGHCSHO-UHFFFAOYSA-N
XLogP4.56
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate?
The IUPAC name of (5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate (CID 67802401) is (5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate.
What is the SMILES notation for (5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate?
The canonical SMILES for (5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate is Cn1c(OC(=O)O)c(-c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of (5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate?
The InChIKey is KKLUFOPIGHCSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-18-13-8-7-11(17)9-12(13)14(15(18)21-16(19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20).
What are the key properties of (5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate?
(5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate has a molecular weight of 301.73 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-methyl-3-phenylindol-2-yl) hydrogen carbonate is sourced from PubChem (CID 67802401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).