[4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone

C26H25NO — CID 46904865

IUPAC[4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone
SMILESC[C@@H]1c2ccccc2N2C[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C[C@@H]12
InChIInChI=1S/C26H25NO/c1-18-23-9-5-6-10-24(23)27-17-20(16-25(18)27)15-19-11-13-22(14-12-19)26(28)21-7-3-2-4-8-21/h2-14,18,20,25H,15-17H2,1H3/t18-,20-,25+/m1/s1
InChIKeyHURHJZGWMGPJEY-BSWQBHCVSA-N
MW367.49 g/mol
LogP5.47
Rot. Bonds4

About [4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone

[4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone (PubChem CID 46904865) has the molecular formula C26H25NO and a molecular weight of 367.49 g/mol. Its IUPAC name is [4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone
PubChem CID46904865
Molecular FormulaC26H25NO
Molecular Weight367.49 g/mol
Exact Mass367.19
IUPAC Name[4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone
SMILESC[C@@H]1c2ccccc2N2C[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C[C@@H]12
InChIInChI=1S/C26H25NO/c1-18-23-9-5-6-10-24(23)27-17-20(16-25(18)27)15-19-11-13-22(14-12-19)26(28)21-7-3-2-4-8-21/h2-14,18,20,25H,15-17H2,1H3/t18-,20-,25+/m1/s1
InChIKeyHURHJZGWMGPJEY-BSWQBHCVSA-N
XLogP5.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone?
The IUPAC name of [4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone (CID 46904865) is [4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone is C[C@@H]1c2ccccc2N2C[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C[C@@H]12.
What is the InChIKey of [4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone?
The InChIKey is HURHJZGWMGPJEY-BSWQBHCVSA-N. The full InChI is InChI=1S/C26H25NO/c1-18-23-9-5-6-10-24(23)27-17-20(16-25(18)27)15-19-11-13-22(14-12-19)26(28)21-7-3-2-4-8-21/h2-14,18,20,25H,15-17H2,1H3/t18-,20-,25+/m1/s1.
What are the key properties of [4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone?
[4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone has a molecular weight of 367.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3aS,4R)-4-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-yl]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 46904865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).