benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate

C27H22N2O3 — CID 122192620

IUPACbenzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate
SMILESCCn1ccc2c3c(OC(=O)OCc4ccccc4)cc(-c4ccccc4)nc3ccc21
InChIInChI=1S/C27H22N2O3/c1-2-29-16-15-21-24(29)14-13-22-26(21)25(17-23(28-22)20-11-7-4-8-12-20)32-27(30)31-18-19-9-5-3-6-10-19/h3-17H,2,18H2,1H3
InChIKeyIJMCCQZDRWXQNY-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.59
Rot. Bonds5

About benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate

benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate (PubChem CID 122192620) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate.

Molecular Properties

Compound Namebenzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate
PubChem CID122192620
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Namebenzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate
SMILESCCn1ccc2c3c(OC(=O)OCc4ccccc4)cc(-c4ccccc4)nc3ccc21
InChIInChI=1S/C27H22N2O3/c1-2-29-16-15-21-24(29)14-13-22-26(21)25(17-23(28-22)20-11-7-4-8-12-20)32-27(30)31-18-19-9-5-3-6-10-19/h3-17H,2,18H2,1H3
InChIKeyIJMCCQZDRWXQNY-UHFFFAOYSA-N
XLogP6.59
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate?
The IUPAC name of benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate (CID 122192620) is benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate.
What is the SMILES notation for benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate?
The canonical SMILES for benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate is CCn1ccc2c3c(OC(=O)OCc4ccccc4)cc(-c4ccccc4)nc3ccc21.
What is the InChIKey of benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate?
The InChIKey is IJMCCQZDRWXQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-2-29-16-15-21-24(29)14-13-22-26(21)25(17-23(28-22)20-11-7-4-8-12-20)32-27(30)31-18-19-9-5-3-6-10-19/h3-17H,2,18H2,1H3.
What are the key properties of benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate?
benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate has a molecular weight of 422.48 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3-ethyl-7-phenylpyrrolo[3,2-f]quinolin-9-yl) carbonate is sourced from PubChem (CID 122192620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).