N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide

C24H28F2N4O — CID 57124392

IUPACN-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide
SMILESCC(=O)NN=CCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C24H28F2N4O/c1-17(31)28-27-12-3-2-4-13-29-14-11-24-22(16-29)21-15-19(26)7-10-23(21)30(24)20-8-5-18(25)6-9-20/h5-10,12,15,22,24H,2-4,11,13-14,16H2,1H3,(H,28,31)/t22-,24+/m0/s1
InChIKeyNYUWZNYUVFTGFR-LADGPHEKSA-N
MW426.51 g/mol
LogP4.57
Rot. Bonds7

About N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide

N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide (PubChem CID 57124392) has the molecular formula C24H28F2N4O and a molecular weight of 426.51 g/mol. Its IUPAC name is N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide.

Molecular Properties

Compound NameN-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide
PubChem CID57124392
Molecular FormulaC24H28F2N4O
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC NameN-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide
SMILESCC(=O)NN=CCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1
InChIInChI=1S/C24H28F2N4O/c1-17(31)28-27-12-3-2-4-13-29-14-11-24-22(16-29)21-15-19(26)7-10-23(21)30(24)20-8-5-18(25)6-9-20/h5-10,12,15,22,24H,2-4,11,13-14,16H2,1H3,(H,28,31)/t22-,24+/m0/s1
InChIKeyNYUWZNYUVFTGFR-LADGPHEKSA-N
XLogP4.57
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylpiperazin-1-yl)-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide
CID 6899705
N-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride
CID 45260388
N-[2-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]acetamide;hydrochloride
CID 45260544
N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]acetamide;hydrochloride
CID 45260602
N-[6-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]hexyl]acetamide;hydrochloride
CID 45260616
N-[5-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetamide;hydrochloride
CID 45260629
N-[3-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]propyl]acetamide;hydrochloride
CID 45264498
N-[7-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]heptyl]acetamide;hydrochloride
CID 45264586
3-piperidin-1-yl-N-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]propanamide
CID 6900612
2-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-1H-pyridazine-3,6-dione
CID 20469680
1-[4-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]diazinane-3,6-dione
CID 20469764
N'-[5-[8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentyl]acetohydrazide
CID 20469771

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide?
The IUPAC name of N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide (CID 57124392) is N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide.
What is the SMILES notation for N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide?
The canonical SMILES for N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide is CC(=O)NN=CCCCCN1CC[C@@H]2[C@@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1.
What is the InChIKey of N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide?
The InChIKey is NYUWZNYUVFTGFR-LADGPHEKSA-N. The full InChI is InChI=1S/C24H28F2N4O/c1-17(31)28-27-12-3-2-4-13-29-14-11-24-22(16-29)21-15-19(26)7-10-23(21)30(24)20-8-5-18(25)6-9-20/h5-10,12,15,22,24H,2-4,11,13-14,16H2,1H3,(H,28,31)/t22-,24+/m0/s1.
What are the key properties of N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide?
N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide has a molecular weight of 426.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]pentylideneamino]acetamide is sourced from PubChem (CID 57124392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).