(2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol

C26H24N2O — CID 54580369

IUPAC(2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol
SMILESOC[C@H](Cc1c[nH]c2ccccc12)NCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H24N2O/c29-17-21(14-20-15-28-26-12-6-5-11-24(20)26)27-16-25-22-9-3-1-7-18(22)13-19-8-2-4-10-23(19)25/h1-13,15,21,27-29H,14,16-17H2/t21-/m0/s1
InChIKeyACAMKJHEHQMWKN-NRFANRHFSA-N
MW380.49 g/mol
LogP5.17
Rot. Bonds6

About (2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol

(2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol (PubChem CID 54580369) has the molecular formula C26H24N2O and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol
PubChem CID54580369
Molecular FormulaC26H24N2O
Molecular Weight380.49 g/mol
Exact Mass380.19
IUPAC Name(2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol
SMILESOC[C@H](Cc1c[nH]c2ccccc12)NCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H24N2O/c29-17-21(14-20-15-28-26-12-6-5-11-24(20)26)27-16-25-22-9-3-1-7-18(22)13-19-8-2-4-10-23(19)25/h1-13,15,21,27-29H,14,16-17H2/t21-/m0/s1
InChIKeyACAMKJHEHQMWKN-NRFANRHFSA-N
XLogP5.17
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol?
The IUPAC name of (2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol (CID 54580369) is (2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol.
What is the SMILES notation for (2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol?
The canonical SMILES for (2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol is OC[C@H](Cc1c[nH]c2ccccc12)NCc1c2ccccc2cc2ccccc12.
What is the InChIKey of (2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol?
The InChIKey is ACAMKJHEHQMWKN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24N2O/c29-17-21(14-20-15-28-26-12-6-5-11-24(20)26)27-16-25-22-9-3-1-7-18(22)13-19-8-2-4-10-23(19)25/h1-13,15,21,27-29H,14,16-17H2/t21-/m0/s1.
What are the key properties of (2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol?
(2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol has a molecular weight of 380.49 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(anthracen-9-ylmethylamino)-3-(1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 54580369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).