phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone

C26H26N2O — CID 67742871

IUPACphenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone
SMILESC[C@H](NC1Cc2cccc3c2C(C1)CN3C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O/c1-18(19-9-4-2-5-10-19)27-23-15-21-13-8-14-24-25(21)22(16-23)17-28(24)26(29)20-11-6-3-7-12-20/h2-14,18,22-23,27H,15-17H2,1H3/t18-,22?,23?/m0/s1
InChIKeyOVAWRKWCKYVCGR-NWLLBJEDSA-N
MW382.51 g/mol
LogP5.10
Rot. Bonds4

About phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone

phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone (PubChem CID 67742871) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone
PubChem CID67742871
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Namephenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone
SMILESC[C@H](NC1Cc2cccc3c2C(C1)CN3C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O/c1-18(19-9-4-2-5-10-19)27-23-15-21-13-8-14-24-25(21)22(16-23)17-28(24)26(29)20-11-6-3-7-12-20/h2-14,18,22-23,27H,15-17H2,1H3/t18-,22?,23?/m0/s1
InChIKeyOVAWRKWCKYVCGR-NWLLBJEDSA-N
XLogP5.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone?
The IUPAC name of phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone (CID 67742871) is phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone?
The canonical SMILES for phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone is C[C@H](NC1Cc2cccc3c2C(C1)CN3C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone?
The InChIKey is OVAWRKWCKYVCGR-NWLLBJEDSA-N. The full InChI is InChI=1S/C26H26N2O/c1-18(19-9-4-2-5-10-19)27-23-15-21-13-8-14-24-25(21)22(16-23)17-28(24)26(29)20-11-6-3-7-12-20/h2-14,18,22-23,27H,15-17H2,1H3/t18-,22?,23?/m0/s1.
What are the key properties of phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone?
phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone has a molecular weight of 382.51 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone is sourced from PubChem (CID 67742871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).