N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide

C23H24ClFN6O2 — CID 71603454

IUPACN'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide
SMILESNC(N)=N[C@H]1CCCCc2[nH]c3ccccc3c2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C23H24ClFN6O2/c24-14-10-9-12(11-15(14)25)28-21(32)22(33)31-20-18(30-23(26)27)8-4-3-7-17-19(20)13-5-1-2-6-16(13)29-17/h1-2,5-6,9-11,18,20,29H,3-4,7-8H2,(H,28,32)(H,31,33)(H4,26,27,30)/t18-,20+/m0/s1
InChIKeyKMBKPMACGSLIGX-AZUAARDMSA-N
MW470.94 g/mol
LogP3.12
Rot. Bonds3

About N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide

N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide (PubChem CID 71603454) has the molecular formula C23H24ClFN6O2 and a molecular weight of 470.94 g/mol. Its IUPAC name is N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide.

Molecular Properties

Compound NameN'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide
PubChem CID71603454
Molecular FormulaC23H24ClFN6O2
Molecular Weight470.94 g/mol
Exact Mass470.16
IUPAC NameN'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide
SMILESNC(N)=N[C@H]1CCCCc2[nH]c3ccccc3c2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C23H24ClFN6O2/c24-14-10-9-12(11-15(14)25)28-21(32)22(33)31-20-18(30-23(26)27)8-4-3-7-17-19(20)13-5-1-2-6-16(13)29-17/h1-2,5-6,9-11,18,20,29H,3-4,7-8H2,(H,28,32)(H,31,33)(H4,26,27,30)/t18-,20+/m0/s1
InChIKeyKMBKPMACGSLIGX-AZUAARDMSA-N
XLogP3.12
TPSA138.39 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 46198843
N'-(4-chloro-3-fluorophenyl)oxamide
CID 70886699
N'-(4-chloro-3-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]oxamide
CID 111490898
N-[(1R,2R)-2-[[[amino-[2-[[N'-[[(1R,2R)-1-[[2-(4-chloro-3-fluoroanilino)-2-oxoacetyl]amino]-2,3-dihydro-1H-inden-2-yl]methyl]carbamimidoyl]amino]ethylamino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
CID 155396740
N'-[1-(2-aminoanilino)-1-oxopropan-2-yl]-N-(4-chloro-3-fluorophenyl)oxamide
CID 91110990
N-[(1R,2R)-5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-[(diaminomethylideneamino)methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
CID 166451586
N-cyclopentyl-N'-(3,4-dichlorophenyl)oxamide
CID 2059042
N-[5-[[[amino-[fluoro(methyl)amino]methylidene]amino]methyl]-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)oxamide
CID 164540625
N-(4-chloro-3-fluorophenyl)cyclopropanecarboxamide
CID 60776243
N-(4-chloro-3-fluorophenyl)pyrrolidine-2-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide?
The IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide (CID 71603454) is N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide.
What is the SMILES notation for N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide?
The canonical SMILES for N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide is NC(N)=N[C@H]1CCCCc2[nH]c3ccccc3c2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide?
The InChIKey is KMBKPMACGSLIGX-AZUAARDMSA-N. The full InChI is InChI=1S/C23H24ClFN6O2/c24-14-10-9-12(11-15(14)25)28-21(32)22(33)31-20-18(30-23(26)27)8-4-3-7-17-19(20)13-5-1-2-6-16(13)29-17/h1-2,5-6,9-11,18,20,29H,3-4,7-8H2,(H,28,32)(H,31,33)(H4,26,27,30)/t18-,20+/m0/s1.
What are the key properties of N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide?
N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide has a molecular weight of 470.94 g/mol, XLogP of 3.12, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-fluorophenyl)-N-[(10S,11S)-10-(diaminomethylideneamino)-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-11-yl]oxamide is sourced from PubChem (CID 71603454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).