N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide

C21H17ClN2O3 — CID 53054871

IUPACN-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)N(C)c2cccc(Cl)c2)cc2c(=O)oc3ccccc3c21
InChIInChI=1S/C21H17ClN2O3/c1-3-24-17(20(25)23(2)14-8-6-7-13(22)11-14)12-16-19(24)15-9-4-5-10-18(15)27-21(16)26/h4-12H,3H2,1-2H3
InChIKeyVZFVDOIUWKRZEG-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.70
Rot. Bonds3

About N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide

N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide (PubChem CID 53054871) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide
PubChem CID53054871
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC NameN-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide
SMILESCCn1c(C(=O)N(C)c2cccc(Cl)c2)cc2c(=O)oc3ccccc3c21
InChIInChI=1S/C21H17ClN2O3/c1-3-24-17(20(25)23(2)14-8-6-7-13(22)11-14)12-16-19(24)15-9-4-5-10-18(15)27-21(16)26/h4-12H,3H2,1-2H3
InChIKeyVZFVDOIUWKRZEG-UHFFFAOYSA-N
XLogP4.70
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide (CID 53054871) is N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide is CCn1c(C(=O)N(C)c2cccc(Cl)c2)cc2c(=O)oc3ccccc3c21.
What is the InChIKey of N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide?
The InChIKey is VZFVDOIUWKRZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-3-24-17(20(25)23(2)14-8-6-7-13(22)11-14)12-16-19(24)15-9-4-5-10-18(15)27-21(16)26/h4-12H,3H2,1-2H3.
What are the key properties of N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide?
N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide has a molecular weight of 380.83 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-ethyl-N-methyl-4-oxochromeno[4,3-b]pyrrole-2-carboxamide is sourced from PubChem (CID 53054871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).