5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide

C23H28ClN3O2 — CID 144935857

IUPAC5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide
SMILESCC(C)C1=CC=C(C(=O)N(C)C)CC=C1.NC(=O)c1cc2c([nH]1)=CCC=C(Cl)C=2
InChIInChI=1S/C13H19NO.C10H9ClN2O/c1-10(2)11-6-5-7-12(9-8-11)13(15)14(3)4;11-7-2-1-3-8-6(4-7)5-9(13-8)10(12)14/h5-6,8-10H,7H2,1-4H3;2-5,13H,1H2,(H2,12,14)
InChIKeyAELSMIVQXFJEQA-UHFFFAOYSA-N
MW413.95 g/mol
LogP2.74
Rot. Bonds3

About 5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide

5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 144935857) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide
PubChem CID144935857
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide
SMILESCC(C)C1=CC=C(C(=O)N(C)C)CC=C1.NC(=O)c1cc2c([nH]1)=CCC=C(Cl)C=2
InChIInChI=1S/C13H19NO.C10H9ClN2O/c1-10(2)11-6-5-7-12(9-8-11)13(15)14(3)4;11-7-2-1-3-8-6(4-7)5-9(13-8)10(12)14/h5-6,8-10H,7H2,1-4H3;2-5,13H,1H2,(H2,12,14)
InChIKeyAELSMIVQXFJEQA-UHFFFAOYSA-N
XLogP2.74
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide (CID 144935857) is 5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide is CC(C)C1=CC=C(C(=O)N(C)C)CC=C1.NC(=O)c1cc2c([nH]1)=CCC=C(Cl)C=2.
What is the InChIKey of 5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is AELSMIVQXFJEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C10H9ClN2O/c1-10(2)11-6-5-7-12(9-8-11)13(15)14(3)4;11-7-2-1-3-8-6(4-7)5-9(13-8)10(12)14/h5-6,8-10H,7H2,1-4H3;2-5,13H,1H2,(H2,12,14).
What are the key properties of 5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide?
5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 413.95 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,7-dihydrocyclohepta[b]pyrrole-2-carboxamide;N,N-dimethyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 144935857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).