N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide

C17H16N2O3 — CID 110795663

IUPACN-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCn1ccc(CCNC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C17H16N2O3/c1-19-9-7-12(11-19)6-8-18-16(20)14-10-13-4-2-3-5-15(13)22-17(14)21/h2-5,7,9-11H,6,8H2,1H3,(H,18,20)
InChIKeyADHCTLMQOCNJBQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.10
Rot. Bonds4

About N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide

N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 110795663) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID110795663
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC NameN-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide
SMILESCn1ccc(CCNC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C17H16N2O3/c1-19-9-7-12(11-19)6-8-18-16(20)14-10-13-4-2-3-5-15(13)22-17(14)21/h2-5,7,9-11H,6,8H2,1H3,(H,18,20)
InChIKeyADHCTLMQOCNJBQ-UHFFFAOYSA-N
XLogP2.10
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
2-oxo-N-(2-pyrazol-1-ylethyl)chromene-3-carboxamide
CID 110742740
N-[2-(furan-2-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110745473
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-oxochromene-3-carboxamide
CID 51201859
2-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]chromene-3-carboxamide
CID 110741030
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 110743007
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
2-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]chromene-3-carboxamide
CID 49357043
2-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]chromene-3-carboxamide
CID 56742375
[2-[2-[(2-oxochromene-3-carbonyl)amino]ethylcarbamoyl]phenyl] acetate
CID 6612133

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide (CID 110795663) is N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide is Cn1ccc(CCNC(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is ADHCTLMQOCNJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-19-9-7-12(11-19)6-8-18-16(20)14-10-13-4-2-3-5-15(13)22-17(14)21/h2-5,7,9-11H,6,8H2,1H3,(H,18,20).
What are the key properties of N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide?
N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrrol-3-yl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 110795663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).