N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride

C21H26ClFN4O2 — CID 171762585

IUPACN-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride
SMILESCc1c(C(=O)NCC(N)COCCN)[nH]c2cccc(-c3ccc(F)cc3)c12.Cl
InChIInChI=1S/C21H25FN4O2.ClH/c1-13-19-17(14-5-7-15(22)8-6-14)3-2-4-18(19)26-20(13)21(27)25-11-16(24)12-28-10-9-23;/h2-8,16,26H,9-12,23-24H2,1H3,(H,25,27);1H
InChIKeyAXGZZNUUUYECIT-UHFFFAOYSA-N
MW420.92 g/mol
LogP2.74
Rot. Bonds8

About N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride

N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride (PubChem CID 171762585) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride
PubChem CID171762585
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC NameN-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride
SMILESCc1c(C(=O)NCC(N)COCCN)[nH]c2cccc(-c3ccc(F)cc3)c12.Cl
InChIInChI=1S/C21H25FN4O2.ClH/c1-13-19-17(14-5-7-15(22)8-6-14)3-2-4-18(19)26-20(13)21(27)25-11-16(24)12-28-10-9-23;/h2-8,16,26H,9-12,23-24H2,1H3,(H,25,27);1H
InChIKeyAXGZZNUUUYECIT-UHFFFAOYSA-N
XLogP2.74
TPSA106.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-amino-3-propoxypropyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide
CID 175625624
N-[2-amino-3-(2-aminoethoxy)propyl]-3-cyclohexyl-5-fluoro-1H-indole-2-carboxamide
CID 171762498
N-[(2S)-2,5-diaminopentyl]-3-(4-fluorophenyl)-7-hydroxy-1H-indole-2-carboxamide
CID 137385816
N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 137385157
N-(2,5-diaminopentyl)-5,6-bis(4-fluorophenyl)-1H-benzimidazole-2-carboxamide;dihydrochloride
CID 135324525
N-(2-aminopropyl)-4-fluoro-2-methyl-1H-indole-3-carboxamide
CID 110833635
4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid
CID 137385206
N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 154944429
ethyl 7-(4-fluorophenyl)-1H-indole-2-carboxylate
CID 142425833
ethyl 2-(4-fluorophenyl)benzoate
CID 43840259
N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 135324109
3-(2-cyclopropylethynyl)-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide;dihydrochloride
CID 154944440

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride (CID 171762585) is N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride is Cc1c(C(=O)NCC(N)COCCN)[nH]c2cccc(-c3ccc(F)cc3)c12.Cl.
What is the InChIKey of N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is AXGZZNUUUYECIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2.ClH/c1-13-19-17(14-5-7-15(22)8-6-14)3-2-4-18(19)26-20(13)21(27)25-11-16(24)12-28-10-9-23;/h2-8,16,26H,9-12,23-24H2,1H3,(H,25,27);1H.
What are the key properties of N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride?
N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-(2-aminoethoxy)propyl]-4-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 171762585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).