1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine

C35H45N3O5Si — CID 70245175

IUPAC1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine
SMILESCC[Si](CC)(CC)OC(c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(N)CCOc1ccc2c3c([nH]c2c1)CCCC3
InChIInChI=1S/C35H45N3O5Si/c1-4-44(5-2,6-3)43-35(26-16-19-34(33(22-26)38(39)40)42-24-25-12-8-7-9-13-25)30(36)20-21-41-27-17-18-29-28-14-10-11-15-31(28)37-32(29)23-27/h7-9,12-13,16-19,22-23,30,35,37H,4-6,10-11,14-15,20-21,24,36H2,1-3H3
InChIKeyGFXXCOVCCIHFCK-UHFFFAOYSA-N
MW615.85 g/mol
LogP8.39
Rot. Bonds15

About 1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine

1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine (PubChem CID 70245175) has the molecular formula C35H45N3O5Si and a molecular weight of 615.85 g/mol. Its IUPAC name is 1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine.

Molecular Properties

Compound Name1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine
PubChem CID70245175
Molecular FormulaC35H45N3O5Si
Molecular Weight615.85 g/mol
Exact Mass615.31
IUPAC Name1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine
SMILESCC[Si](CC)(CC)OC(c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(N)CCOc1ccc2c3c([nH]c2c1)CCCC3
InChIInChI=1S/C35H45N3O5Si/c1-4-44(5-2,6-3)43-35(26-16-19-34(33(22-26)38(39)40)42-24-25-12-8-7-9-13-25)30(36)20-21-41-27-17-18-29-28-14-10-11-15-31(28)37-32(29)23-27/h7-9,12-13,16-19,22-23,30,35,37H,4-6,10-11,14-15,20-21,24,36H2,1-3H3
InChIKeyGFXXCOVCCIHFCK-UHFFFAOYSA-N
XLogP8.39
TPSA112.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.85
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

7-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-2,3,4,9-tetrahydro-1H-carbazole
CID 22111223
4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031168
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031167
4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline
CID 70411446
2-[(3-dibenzofuran-3-yloxy-1-phenylpropyl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
CID 70034704
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
2-nitro-5-(2-phenylmethoxyethoxy)aniline
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benzyl (1S)-1-(2-methylpropyl)-7-[(2-nitrophenyl)methoxy]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11762984
2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 163494552
2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine?
The IUPAC name of 1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine (CID 70245175) is 1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine.
What is the SMILES notation for 1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine?
The canonical SMILES for 1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine is CC[Si](CC)(CC)OC(c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)C(N)CCOc1ccc2c3c([nH]c2c1)CCCC3.
What is the InChIKey of 1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine?
The InChIKey is GFXXCOVCCIHFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5Si/c1-4-44(5-2,6-3)43-35(26-16-19-34(33(22-26)38(39)40)42-24-25-12-8-7-9-13-25)30(36)20-21-41-27-17-18-29-28-14-10-11-15-31(28)37-32(29)23-27/h7-9,12-13,16-19,22-23,30,35,37H,4-6,10-11,14-15,20-21,24,36H2,1-3H3.
What are the key properties of 1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine?
1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine has a molecular weight of 615.85 g/mol, XLogP of 8.39, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine is sourced from PubChem (CID 70245175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).