(2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide

C18H27N3O — CID 58658506

IUPAC(2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide
SMILESCCCCCCN(C)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H27N3O/c1-3-4-5-8-11-21(2)18(22)16(19)12-14-13-20-17-10-7-6-9-15(14)17/h6-7,9-10,13,16,20H,3-5,8,11-12,19H2,1-2H3/t16-/m0/s1
InChIKeySCOCBBVKCWHDGS-INIZCTEOSA-N
MW301.43 g/mol
LogP3.08
Rot. Bonds8

About (2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide

(2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide (PubChem CID 58658506) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is (2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide
PubChem CID58658506
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name(2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide
SMILESCCCCCCN(C)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H27N3O/c1-3-4-5-8-11-21(2)18(22)16(19)12-14-13-20-17-10-7-6-9-15(14)17/h6-7,9-10,13,16,20H,3-5,8,11-12,19H2,1-2H3/t16-/m0/s1
InChIKeySCOCBBVKCWHDGS-INIZCTEOSA-N
XLogP3.08
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(2-hydroxyethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 104910812
2-amino-N-(2-cyanoethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 76892125
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoic acid
CID 175775573
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium
CID 174977427
(2S)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]propanamide;dihydrochloride
CID 154902585
(2S)-2-amino-3-(1H-indol-3-yl)-N,N-di(propan-2-yl)propanamide
CID 59904522
2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid
CID 66739290
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
(2S)-2-amino-N-(cyclohexylmethyl)-3-(1H-indol-3-yl)-N-methylpropanamide
CID 119956327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide?
The IUPAC name of (2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide (CID 58658506) is (2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide is CCCCCCN(C)C(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide?
The InChIKey is SCOCBBVKCWHDGS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-4-5-8-11-21(2)18(22)16(19)12-14-13-20-17-10-7-6-9-15(14)17/h6-7,9-10,13,16,20H,3-5,8,11-12,19H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide?
(2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide has a molecular weight of 301.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide is sourced from PubChem (CID 58658506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).