[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone

C26H26N2O2 — CID 14832039

IUPAC[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
SMILESCC(NC1c2cccc3c2C(CC1O)CN3C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O2/c1-17(18-9-4-2-5-10-18)27-25-21-13-8-14-22-24(21)20(15-23(25)29)16-28(22)26(30)19-11-6-3-7-12-19/h2-14,17,20,23,25,27,29H,15-16H2,1H3
InChIKeyYCRKCTZBONVPPS-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.59
Rot. Bonds4

About [4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone

[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone (PubChem CID 14832039) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
PubChem CID14832039
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
SMILESCC(NC1c2cccc3c2C(CC1O)CN3C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O2/c1-17(18-9-4-2-5-10-18)27-25-21-13-8-14-22-24(21)20(15-23(25)29)16-28(22)26(30)19-11-6-3-7-12-19/h2-14,17,20,23,25,27,29H,15-16H2,1H3
InChIKeyYCRKCTZBONVPPS-UHFFFAOYSA-N
XLogP4.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The IUPAC name of [4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone (CID 14832039) is [4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone.
What is the SMILES notation for [4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The canonical SMILES for [4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone is CC(NC1c2cccc3c2C(CC1O)CN3C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The InChIKey is YCRKCTZBONVPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-17(18-9-4-2-5-10-18)27-25-21-13-8-14-22-24(21)20(15-23(25)29)16-28(22)26(30)19-11-6-3-7-12-19/h2-14,17,20,23,25,27,29H,15-16H2,1H3.
What are the key properties of [4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone has a molecular weight of 398.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone is sourced from PubChem (CID 14832039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).