N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde

C28H32ClFN6O3 — CID 145325733

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde
SMILESCN1C2CCC(C2)C1C(=O)NCc1cc2c(Cl)c[nH]c2cc1F.Cc1nn(CC=O)c2ccccc12.NC=O
InChIInChI=1S/C17H19ClFN3O.C10H10N2O.CH3NO/c1-22-11-3-2-9(4-11)16(22)17(23)21-7-10-5-12-13(18)8-20-15(12)6-14(10)19;1-8-9-4-2-3-5-10(9)12(11-8)6-7-13;2-1-3/h5-6,8-9,11,16,20H,2-4,7H2,1H3,(H,21,23);2-5,7H,6H2,1H3;1H,(H2,2,3)
InChIKeyVNBJAUCCTVJUBJ-UHFFFAOYSA-N
MW555.05 g/mol
LogP3.70
Rot. Bonds5

About N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde (PubChem CID 145325733) has the molecular formula C28H32ClFN6O3 and a molecular weight of 555.05 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde
PubChem CID145325733
Molecular FormulaC28H32ClFN6O3
Molecular Weight555.05 g/mol
Exact Mass554.22
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde
SMILESCN1C2CCC(C2)C1C(=O)NCc1cc2c(Cl)c[nH]c2cc1F.Cc1nn(CC=O)c2ccccc12.NC=O
InChIInChI=1S/C17H19ClFN3O.C10H10N2O.CH3NO/c1-22-11-3-2-9(4-11)16(22)17(23)21-7-10-5-12-13(18)8-20-15(12)6-14(10)19;1-8-9-4-2-3-5-10(9)12(11-8)6-7-13;2-1-3/h5-6,8-9,11,16,20H,2-4,7H2,1H3,(H,21,23);2-5,7H,6H2,1H3;1H,(H2,2,3)
InChIKeyVNBJAUCCTVJUBJ-UHFFFAOYSA-N
XLogP3.70
TPSA126.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.05
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde (CID 145325733) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde is CN1C2CCC(C2)C1C(=O)NCc1cc2c(Cl)c[nH]c2cc1F.Cc1nn(CC=O)c2ccccc12.NC=O.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde?
The InChIKey is VNBJAUCCTVJUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O.C10H10N2O.CH3NO/c1-22-11-3-2-9(4-11)16(22)17(23)21-7-10-5-12-13(18)8-20-15(12)6-14(10)19;1-8-9-4-2-3-5-10(9)12(11-8)6-7-13;2-1-3/h5-6,8-9,11,16,20H,2-4,7H2,1H3,(H,21,23);2-5,7H,6H2,1H3;1H,(H2,2,3).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde has a molecular weight of 555.05 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide;formamide;2-(3-methylindazol-1-yl)acetaldehyde is sourced from PubChem (CID 145325733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).