N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide

C21H28N2O2 — CID 71754454

IUPACN-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
SMILESCC1(C)CC(NC(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CCO1
InChIInChI=1S/C21H28N2O2/c1-21(2)13-15(10-11-25-21)22-20(24)14-8-9-19-17(12-14)16-6-4-3-5-7-18(16)23-19/h8-9,12,15,23H,3-7,10-11,13H2,1-2H3,(H,22,24)
InChIKeyRQSXMUNZCHBRIZ-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.12
Rot. Bonds2

About N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide

N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide (PubChem CID 71754454) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
PubChem CID71754454
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC NameN-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide
SMILESCC1(C)CC(NC(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CCO1
InChIInChI=1S/C21H28N2O2/c1-21(2)13-15(10-11-25-21)22-20(24)14-8-9-19-17(12-14)16-6-4-3-5-7-18(16)23-19/h8-9,12,15,23H,3-7,10-11,13H2,1-2H3,(H,22,24)
InChIKeyRQSXMUNZCHBRIZ-UHFFFAOYSA-N
XLogP4.12
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide (CID 71754454) is N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide is CC1(C)CC(NC(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CCO1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide?
The InChIKey is RQSXMUNZCHBRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-21(2)13-15(10-11-25-21)22-20(24)14-8-9-19-17(12-14)16-6-4-3-5-7-18(16)23-19/h8-9,12,15,23H,3-7,10-11,13H2,1-2H3,(H,22,24).
What are the key properties of N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide?
N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-2-carboxamide is sourced from PubChem (CID 71754454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).