N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide

C45H78FN3O4 — CID 134242460

IUPACN-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)C(CCC)NC(=O)c1c[nH]c2ccc(F)cc12)OCCCCCCCCCCCCCC
InChIInChI=1S/C45H78FN3O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-32-52-37-39(53-33-28-26-24-22-20-18-16-14-12-10-8-5-2)35-48-45(51)43(29-6-3)49-44(50)41-36-47-42-31-30-38(46)34-40(41)42/h30-31,34,36,39,43,47H,4-29,32-33,35,37H2,1-3H3,(H,48,51)(H,49,50)
InChIKeyINTKZIXQESSFDM-UHFFFAOYSA-N
MW744.13 g/mol
LogP12.13
Rot. Bonds36

About N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide

N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide (PubChem CID 134242460) has the molecular formula C45H78FN3O4 and a molecular weight of 744.13 g/mol. Its IUPAC name is N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide
PubChem CID134242460
Molecular FormulaC45H78FN3O4
Molecular Weight744.13 g/mol
Exact Mass743.60
IUPAC NameN-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide
SMILESCCCCCCCCCCCCCCOCC(CNC(=O)C(CCC)NC(=O)c1c[nH]c2ccc(F)cc12)OCCCCCCCCCCCCCC
InChIInChI=1S/C45H78FN3O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-32-52-37-39(53-33-28-26-24-22-20-18-16-14-12-10-8-5-2)35-48-45(51)43(29-6-3)49-44(50)41-36-47-42-31-30-38(46)34-40(41)42/h30-31,34,36,39,43,47H,4-29,32-33,35,37H2,1-3H3,(H,48,51)(H,49,50)
InChIKeyINTKZIXQESSFDM-UHFFFAOYSA-N
XLogP12.13
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.13
LogP ≤ 512.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[2,3-di(tetradecoxy)propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 134231656
N-butyl-2-(5-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208017
5-amino-N-octan-2-yl-1H-indole-3-carboxamide
CID 63116814
(2S)-6-amino-2-(benzylamino)-N-(2,3-diheptoxypropyl)hexanamide;dihydrochloride
CID 134231468
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
(2,3,4,5,6-pentafluorophenyl) 4-[(2-dodecoxy-3-octadecoxypropyl)amino]-3-[1-[(2-methylpropan-2-yl)oxy]ethylamino]-4-oxobutanoate
CID 142168377
2-(ethylamino)-1-(5-fluoro-1H-indol-3-yl)-3-hydroxypropan-1-one
CID 162765535
(2S)-2,6-diamino-N-[2,3-di(tetradecoxy)propyl]hexanamide;hydrochloride
CID 164615658
tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 134242248
2-[(5,6-dibromo-1H-indole-3-carbonyl)amino]pentanoic acid
CID 43630529
tert-butyl 3-[2-[[(2S)-1-[2,3-di(tetradecoxy)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-methoxyindole-1-carboxylate
CID 134231627
ethane;N-ethyl-5-(4-fluorophenyl)-1H-indole-3-carboxamide
CID 142425851

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide?
The IUPAC name of N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide (CID 134242460) is N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide.
What is the SMILES notation for N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide?
The canonical SMILES for N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide is CCCCCCCCCCCCCCOCC(CNC(=O)C(CCC)NC(=O)c1c[nH]c2ccc(F)cc12)OCCCCCCCCCCCCCC.
What is the InChIKey of N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide?
The InChIKey is INTKZIXQESSFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78FN3O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-32-52-37-39(53-33-28-26-24-22-20-18-16-14-12-10-8-5-2)35-48-45(51)43(29-6-3)49-44(50)41-36-47-42-31-30-38(46)34-40(41)42/h30-31,34,36,39,43,47H,4-29,32-33,35,37H2,1-3H3,(H,48,51)(H,49,50).
What are the key properties of N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide?
N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide has a molecular weight of 744.13 g/mol, XLogP of 12.13, 36 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,3-di(tetradecoxy)propylamino]-1-oxopentan-2-yl]-5-fluoro-1H-indole-3-carboxamide is sourced from PubChem (CID 134242460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).