3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine

C32H46N4O3 — CID 159813673

IUPAC3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine
SMILESCCCCCN.CCCCCNC(=O)CCc1c[nH]c2ccccc12.O=C(O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C16H22N2O.C11H11NO2.C5H13N/c1-2-3-6-11-17-16(19)10-9-13-12-18-15-8-5-4-7-14(13)15;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-3-4-5-6/h4-5,7-8,12,18H,2-3,6,9-11H2,1H3,(H,17,19);1-4,7,12H,5-6H2,(H,13,14);2-6H2,1H3
InChIKeyNLIRJPCDNLINHL-UHFFFAOYSA-N
MW534.75 g/mol
LogP6.73
Rot. Bonds13

About 3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine

3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine (PubChem CID 159813673) has the molecular formula C32H46N4O3 and a molecular weight of 534.75 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine
PubChem CID159813673
Molecular FormulaC32H46N4O3
Molecular Weight534.75 g/mol
Exact Mass534.36
IUPAC Name3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine
SMILESCCCCCN.CCCCCNC(=O)CCc1c[nH]c2ccccc12.O=C(O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C16H22N2O.C11H11NO2.C5H13N/c1-2-3-6-11-17-16(19)10-9-13-12-18-15-8-5-4-7-14(13)15;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-3-4-5-6/h4-5,7-8,12,18H,2-3,6,9-11H2,1H3,(H,17,19);1-4,7,12H,5-6H2,(H,13,14);2-6H2,1H3
InChIKeyNLIRJPCDNLINHL-UHFFFAOYSA-N
XLogP6.73
TPSA124.00 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 56.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-[2-(1H-indol-3-yl)ethyl]hexanamide
CID 61259839
3-amino-N-[3-(1H-indol-3-yl)propyl]propanamide
CID 119320787
7-amino-N-[2-(1H-indol-3-yl)ethyl]heptanamide;hydrochloride
CID 75493600
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
hydroxylamine;6-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
CID 70007907
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947
(Z)-N-[2-(1H-indol-3-yl)ethyl]heptadec-9-enamide
CID 171117124
(7Z,10Z,13Z,16Z)-N-[2-(1H-indol-3-yl)ethyl]docosa-7,10,13,16-tetraenamide
CID 171117139
N-(2-ethoxyethyl)-3-(1H-indol-3-yl)propanamide
CID 43591658
3-(1H-indol-3-yl)-N-(2-sulfamoylethyl)propanamide
CID 43582891
4-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162740
N-[3-(ethylamino)propyl]-4-(1H-indol-3-yl)butanamide
CID 43601757

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine?
The IUPAC name of 3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine (CID 159813673) is 3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine.
What is the SMILES notation for 3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine?
The canonical SMILES for 3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine is CCCCCN.CCCCCNC(=O)CCc1c[nH]c2ccccc12.O=C(O)CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine?
The InChIKey is NLIRJPCDNLINHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.C11H11NO2.C5H13N/c1-2-3-6-11-17-16(19)10-9-13-12-18-15-8-5-4-7-14(13)15;13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-3-4-5-6/h4-5,7-8,12,18H,2-3,6,9-11H2,1H3,(H,17,19);1-4,7,12H,5-6H2,(H,13,14);2-6H2,1H3.
What are the key properties of 3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine?
3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine has a molecular weight of 534.75 g/mol, XLogP of 6.73, 13 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-N-pentylpropanamide;3-(1H-indol-3-yl)propanoic acid;pentan-1-amine is sourced from PubChem (CID 159813673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).