N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide

C17H19N3O4 — CID 100904472

IUPACN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide
SMILESCC1(C)[C@H](NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H19N3O4/c1-17(2)14(10-6-7-24-15(10)17)19-16(21)11-8-9-4-3-5-12(20(22)23)13(9)18-11/h3-5,8,10,14-15,18H,6-7H2,1-2H3,(H,19,21)/t10-,14-,15-/m1/s1
InChIKeyKBZULBQZHGSTSD-VCTAVGKDSA-N
MW329.36 g/mol
LogP2.62
Rot. Bonds3

About N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide

N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide (PubChem CID 100904472) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide
PubChem CID100904472
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide
SMILESCC1(C)[C@H](NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H19N3O4/c1-17(2)14(10-6-7-24-15(10)17)19-16(21)11-8-9-4-3-5-12(20(22)23)13(9)18-11/h3-5,8,10,14-15,18H,6-7H2,1-2H3,(H,19,21)/t10-,14-,15-/m1/s1
InChIKeyKBZULBQZHGSTSD-VCTAVGKDSA-N
XLogP2.62
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide (CID 100904472) is N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide is CC1(C)[C@H](NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide?
The InChIKey is KBZULBQZHGSTSD-VCTAVGKDSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(2)14(10-6-7-24-15(10)17)19-16(21)11-8-9-4-3-5-12(20(22)23)13(9)18-11/h3-5,8,10,14-15,18H,6-7H2,1-2H3,(H,19,21)/t10-,14-,15-/m1/s1.
What are the key properties of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide?
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 100904472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).