3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol

C20H21F3N4O3 — CID 59417848

IUPAC3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
SMILESNCCNCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)19(28,13-25-9-8-24)17-12-26(11-14-4-2-1-3-5-14)18-10-15(27(29)30)6-7-16(17)18/h1-7,10,12,25,28H,8-9,11,13,24H2
InChIKeyBULCBOXXUOWMPN-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.90
Rot. Bonds8

About 3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol

3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 59417848) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID59417848
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
SMILESNCCNCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F
InChIInChI=1S/C20H21F3N4O3/c21-20(22,23)19(28,13-25-9-8-24)17-12-26(11-14-4-2-1-3-5-14)18-10-15(27(29)30)6-7-16(17)18/h1-7,10,12,25,28H,8-9,11,13,24H2
InChIKeyBULCBOXXUOWMPN-UHFFFAOYSA-N
XLogP2.90
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol
CID 59417683
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(1-phenylethylamino)propan-2-ol
CID 59418170
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(pyridin-3-ylamino)propan-2-ol
CID 159884503
2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoro-3-(2-methoxyanilino)propan-2-ol
CID 59418100
3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxy-1-morpholin-4-ylbutan-1-one
CID 59417956
2-(1-benzyl-6-nitroindol-3-yl)-3-(4-benzylpiperidin-1-yl)-1,1,1-trifluoropropan-2-ol
CID 162078300
4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-N-methylpiperazine-1-carboxamide
CID 59417830
[1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]-phenylmethanone
CID 59418077
1-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperidine-2-carboxylic acid
CID 59417935
5-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 59418057
ethyl 4-[3-(1-benzyl-6-nitroindol-3-yl)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]benzoate
CID 59417957
4-[[2-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]butanoic acid
CID 59417929

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol (CID 59417848) is 3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol is NCCNCC(O)(c1cn(Cc2ccccc2)c2cc([N+](=O)[O-])ccc12)C(F)(F)F.
What is the InChIKey of 3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is BULCBOXXUOWMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-20(22,23)19(28,13-25-9-8-24)17-12-26(11-14-4-2-1-3-5-14)18-10-15(27(29)30)6-7-16(17)18/h1-7,10,12,25,28H,8-9,11,13,24H2.
What are the key properties of 3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol?
3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 422.41 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)-2-(1-benzyl-6-nitroindol-3-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 59417848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).