(2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal

C18H18N2O2 — CID 91054597

IUPAC(2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal
SMILESN[C@H](C=O)Cc1c(OCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C18H18N2O2/c19-14(11-21)10-16-15-8-4-5-9-17(15)20-18(16)22-12-13-6-2-1-3-7-13/h1-9,11,14,20H,10,12,19H2/t14-/m0/s1
InChIKeyCDEBQXSXEBARBJ-AWEZNQCLSA-N
MW294.35 g/mol
LogP2.82
Rot. Bonds6

About (2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal

(2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal (PubChem CID 91054597) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal
PubChem CID91054597
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal
SMILESN[C@H](C=O)Cc1c(OCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C18H18N2O2/c19-14(11-21)10-16-15-8-4-5-9-17(15)20-18(16)22-12-13-6-2-1-3-7-13/h1-9,11,14,20H,10,12,19H2/t14-/m0/s1
InChIKeyCDEBQXSXEBARBJ-AWEZNQCLSA-N
XLogP2.82
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-phenylmethoxy-1H-quinolin-4-one
CID 67393102
(2S)-2-amino-3-(2-methylsulfanyl-1H-indol-3-yl)propanal
CID 155923710
3-phenylmethoxy-1H-indol-2-amine
CID 152577928
benzyl 2-prop-2-enoxy-1H-indole-3-carboxylate
CID 68573887
2-phenyl-3-(4-phenylmethoxyphenyl)-1H-indole
CID 139885625
2-amino-3-(1H-indol-3-yl)propanal;methoxymethane
CID 144925786
(2-oxo-2-phenylmethoxyethyl) 2-(2-methyl-1H-indol-3-yl)acetate
CID 134405594
5-phenyl-6-phenylmethoxy-1H-pyrimidine-2,4-dione
CID 152634012
2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 10168185
ethyl 2-amino-3-(2-benzyl-1H-indol-3-yl)propanoate
CID 134906934
benzyl 2-amino-4-oxobutanoate;9H-pyrido[3,4-b]indole
CID 175356072
4-phenylmethoxy-3-thiophen-2-yl-1H-quinolin-2-one
CID 50916853

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal?
The IUPAC name of (2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal (CID 91054597) is (2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal.
What is the SMILES notation for (2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal?
The canonical SMILES for (2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal is N[C@H](C=O)Cc1c(OCc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal?
The InChIKey is CDEBQXSXEBARBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N2O2/c19-14(11-21)10-16-15-8-4-5-9-17(15)20-18(16)22-12-13-6-2-1-3-7-13/h1-9,11,14,20H,10,12,19H2/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal?
(2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal has a molecular weight of 294.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-phenylmethoxy-1H-indol-3-yl)propanal is sourced from PubChem (CID 91054597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).