N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide

C23H21N3O2 — CID 148512859

IUPACN-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2[nH]c3c(c2Cc2ccccc2)C(=O)[C@@H]2C[C@@H]2C3)ccn1
InChIInChI=1S/C23H21N3O2/c1-13(27)25-20-12-15(7-8-24-20)22-18(9-14-5-3-2-4-6-14)21-19(26-22)11-16-10-17(16)23(21)28/h2-8,12,16-17,26H,9-11H2,1H3,(H,24,25,27)/t16-,17-/m1/s1
InChIKeyMMVQSILXMKJGPU-IAGOWNOFSA-N
MW371.44 g/mol
LogP4.00
Rot. Bonds4

About N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide

N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide (PubChem CID 148512859) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
PubChem CID148512859
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC NameN-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2[nH]c3c(c2Cc2ccccc2)C(=O)[C@@H]2C[C@@H]2C3)ccn1
InChIInChI=1S/C23H21N3O2/c1-13(27)25-20-12-15(7-8-24-20)22-18(9-14-5-3-2-4-6-14)21-19(26-22)11-16-10-17(16)23(21)28/h2-8,12,16-17,26H,9-11H2,1H3,(H,24,25,27)/t16-,17-/m1/s1
InChIKeyMMVQSILXMKJGPU-IAGOWNOFSA-N
XLogP4.00
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide (CID 148512859) is N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2[nH]c3c(c2Cc2ccccc2)C(=O)[C@@H]2C[C@@H]2C3)ccn1.
What is the InChIKey of N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide?
The InChIKey is MMVQSILXMKJGPU-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-13(27)25-20-12-15(7-8-24-20)22-18(9-14-5-3-2-4-6-14)21-19(26-22)11-16-10-17(16)23(21)28/h2-8,12,16-17,26H,9-11H2,1H3,(H,24,25,27)/t16-,17-/m1/s1.
What are the key properties of N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide?
N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide has a molecular weight of 371.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,5aR)-3-benzyl-4-oxo-4a,5,5a,6-tetrahydro-1H-cyclopropa[f]indol-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 148512859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).