3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline

C48H56N6O2Si — CID 159757734

IUPAC3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC(O)C1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H35N3OSi.C21H21N3O/c1-18-22(9-8-10-25(18)28)24-17-30(26-14-11-19(29-5)15-23(24)26)20-12-13-21(16-20)31-32(6,7)27(2,3)4;1-13-17(4-3-5-20(13)22)19-12-24(15-7-8-16(25)11-15)21-9-6-14(23-2)10-18(19)21/h8-11,14-15,17,20-21H,12-13,16,28H2,1-4,6-7H3;3-6,9-10,12,15-16,25H,7-8,11,22H2,1H3
InChIKeyNEMDYSPMZLLTIP-UHFFFAOYSA-N
MW777.10 g/mol
LogP12.70
Rot. Bonds6

About 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline

3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline (PubChem CID 159757734) has the molecular formula C48H56N6O2Si and a molecular weight of 777.10 g/mol. Its IUPAC name is 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline
PubChem CID159757734
Molecular FormulaC48H56N6O2Si
Molecular Weight777.10 g/mol
Exact Mass776.42
IUPAC Name3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC(O)C1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H35N3OSi.C21H21N3O/c1-18-22(9-8-10-25(18)28)24-17-30(26-14-11-19(29-5)15-23(24)26)20-12-13-21(16-20)31-32(6,7)27(2,3)4;1-13-17(4-3-5-20(13)22)19-12-24(15-7-8-16(25)11-15)21-9-6-14(23-2)10-18(19)21/h8-11,14-15,17,20-21H,12-13,16,28H2,1-4,6-7H3;3-6,9-10,12,15-16,25H,7-8,11,22H2,1H3
InChIKeyNEMDYSPMZLLTIP-UHFFFAOYSA-N
XLogP12.70
TPSA100.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.10
LogP ≤ 512.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline with MolForge

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Related Compounds

4-[3-(3-Amino-2-methylphenyl)-6-fluoro-5-isocyanoindol-1-yl]cyclohexan-1-ol
CID 141649672
3-[1-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline
CID 141649578
3-[3-(3-Amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
CID 141649607
3-[1-[3-[Tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline
CID 141649624
3-[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol
CID 141649626
3-[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclohexan-1-ol
CID 141649674
3-(3-amino-2-methylphenyl)-1-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]indole-5-carbonitrile
CID 141649720
4-[3-(3-Amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol
CID 145759847
[1-[[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]cyclopropyl]methanol;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline
CID 157108892
1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-6-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)indole-5-carbonitrile;1-[(1R,3R)-3-hydroxycyclopentyl]-6-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)indole-5-carbonitrile
CID 157671195
cis-(1S,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;bis(4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]-N-methylcyclohexan-1-amine);trans-(1R,3R)-3-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol;trans-(1R,3R)-3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclopentan-1-ol
CID 157761031
3-bromo-5-isocyano-1H-indole;[3-(3-bromo-5-isocyanoindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;tert-butyl-dimethyl-(3-methylcyclopentyl)oxysilane
CID 157984719

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline?
The IUPAC name of 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline (CID 159757734) is 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline.
What is the SMILES notation for 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline?
The canonical SMILES for 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline is [C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC(O)C1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2C1CCC(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline?
The InChIKey is NEMDYSPMZLLTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3OSi.C21H21N3O/c1-18-22(9-8-10-25(18)28)24-17-30(26-14-11-19(29-5)15-23(24)26)20-12-13-21(16-20)31-32(6,7)27(2,3)4;1-13-17(4-3-5-20(13)22)19-12-24(15-7-8-16(25)11-15)21-9-6-14(23-2)10-18(19)21/h8-11,14-15,17,20-21H,12-13,16,28H2,1-4,6-7H3;3-6,9-10,12,15-16,25H,7-8,11,22H2,1H3.
What are the key properties of 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline?
3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline has a molecular weight of 777.10 g/mol, XLogP of 12.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]cyclopentan-1-ol;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline is sourced from PubChem (CID 159757734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).