[6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid

C23H25FN4O5 — CID 135324977

IUPAC[6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid
SMILESCC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C(CCCNC(=O)O)NC(=O)O
InChIInChI=1S/C23H25FN4O5/c1-13(18(28-23(32)33)3-2-10-25-22(30)31)26-21(29)20-12-16-5-4-15(11-19(16)27-20)14-6-8-17(24)9-7-14/h4-9,11-13,18,25,27-28H,2-3,10H2,1H3,(H,26,29)(H,30,31)(H,32,33)
InChIKeyOPQUDMGPORTJSC-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.78
Rot. Bonds9

About [6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid

[6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid (PubChem CID 135324977) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is [6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid.

Molecular Properties

Compound Name[6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid
PubChem CID135324977
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name[6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid
SMILESCC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C(CCCNC(=O)O)NC(=O)O
InChIInChI=1S/C23H25FN4O5/c1-13(18(28-23(32)33)3-2-10-25-22(30)31)26-21(29)20-12-16-5-4-15(11-19(16)27-20)14-6-8-17(24)9-7-14/h4-9,11-13,18,25,27-28H,2-3,10H2,1H3,(H,26,29)(H,30,31)(H,32,33)
InChIKeyOPQUDMGPORTJSC-UHFFFAOYSA-N
XLogP3.78
TPSA143.55 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 53.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-diaminohexyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 135324352
N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 135324109
ethyl 2-[(6-fluoro-1H-indole-2-carbonyl)amino]propanoate
CID 16677025
[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium
CID 156664162
[(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid
CID 135324132
tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate
CID 159505362
6-methyl-N-propan-2-yl-1H-indole-2-carboxamide
CID 110847855
6-(4-fluorophenyl)-N-[2-(piperidin-4-ylamino)ethyl]-1H-indole-2-carboxamide
CID 135324738
6-fluoro-N-(3-phenylpropyl)-1H-indole-2-carboxamide
CID 113207440
[(2S)-5-azaniumyl-5-cyclopropyl-1-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]azanium dichloride
CID 135324301
[(2R)-1-[3,5-bis(4-fluorophenyl)phenoxy]-5-(carboxyamino)pentan-2-yl]carbamic acid
CID 130367943
N-[(4-amino-2-pyridinyl)methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 151951735

Frequently Asked Questions

What is the IUPAC name of [6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid?
The IUPAC name of [6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid (CID 135324977) is [6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid.
What is the SMILES notation for [6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid?
The canonical SMILES for [6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid is CC(NC(=O)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1)C(CCCNC(=O)O)NC(=O)O.
What is the InChIKey of [6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid?
The InChIKey is OPQUDMGPORTJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-13(18(28-23(32)33)3-2-10-25-22(30)31)26-21(29)20-12-16-5-4-15(11-19(16)27-20)14-6-8-17(24)9-7-14/h4-9,11-13,18,25,27-28H,2-3,10H2,1H3,(H,26,29)(H,30,31)(H,32,33).
What are the key properties of [6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid?
[6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid has a molecular weight of 456.47 g/mol, XLogP of 3.78, 9 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(carboxyamino)-2-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-3-yl]carbamic acid is sourced from PubChem (CID 135324977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).