(2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal

C12H14N2O — CID 135189875

IUPAC(2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal
SMILESCN[C@H](C=O)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C12H14N2O/c1-13-11(8-15)7-10-6-9-4-2-3-5-12(9)14-10/h2-6,8,11,13-14H,7H2,1H3/t11-/m0/s1
InChIKeyBUNVTCBZRGSEIK-NSHDSACASA-N
MW202.26 g/mol
LogP1.50
Rot. Bonds4

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

(2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal (PubChem CID 135189875) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal.

Molecular Properties

Compound Name(2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal
PubChem CID135189875
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal
SMILESCN[C@H](C=O)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C12H14N2O/c1-13-11(8-15)7-10-6-9-4-2-3-5-12(9)14-10/h2-6,8,11,13-14H,7H2,1H3/t11-/m0/s1
InChIKeyBUNVTCBZRGSEIK-NSHDSACASA-N
XLogP1.50
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
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1-(1H-indol-2-yl)butan-2-amine
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2-(2,3,3-trimethylbutyl)-1H-indole
CID 23522829
2-(4-methylpentyl)-1H-indole
CID 18761636
2-azaniumyl-3-(1H-indol-2-yl)propanoate
CID 23278059
1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one
CID 176556183
2-(1H-indol-2-yl)-1-phenylethanol
CID 102199311
4-(1H-indol-2-yl)butan-2-one
CID 10954278
N-[2-(1H-indol-2-yl)ethyl]methanesulfonamide
CID 20598528
N-[2-(1H-indol-2-yl)ethyl]acetamide
CID 10465460

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal?
The IUPAC name of (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal (CID 135189875) is (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal.
What is the SMILES notation for (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal?
The canonical SMILES for (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal is CN[C@H](C=O)Cc1cc2ccccc2[nH]1.
What is the InChIKey of (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal?
The InChIKey is BUNVTCBZRGSEIK-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O/c1-13-11(8-15)7-10-6-9-4-2-3-5-12(9)14-10/h2-6,8,11,13-14H,7H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal?
(2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal has a molecular weight of 202.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-2-yl)-2-(methylamino)propanal is sourced from PubChem (CID 135189875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).