[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

C48H56N6O2Si — CID 157108892

IUPAC[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
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1(CO)CC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C27H35N3OSi.C21H21N3O/c1-19-21(9-8-10-24(19)28)23-16-30(25-12-11-20(29-5)15-22(23)25)17-27(13-14-27)18-31-32(6,7)26(2,3)4;1-14-16(4-3-5-19(14)22)18-11-24(12-21(13-25)8-9-21)20-7-6-15(23-2)10-17(18)20/h8-12,15-16H,13-14,17-18,28H2,1-4,6-7H3;3-7,10-11,25H,8-9,12-13,22H2,1H3
InChIKeyAGPROZAVNLIAJP-UHFFFAOYSA-N
MW777.10 g/mol
LogP12.07
Rot. Bonds10

About [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

[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 (PubChem CID 157108892) has the molecular formula C48H56N6O2Si and a molecular weight of 777.10 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157108892
Molecular FormulaC48H56N6O2Si
Molecular Weight777.10 g/mol
Exact Mass776.42
IUPAC Name[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
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1(CO)CC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C27H35N3OSi.C21H21N3O/c1-19-21(9-8-10-24(19)28)23-16-30(25-12-11-20(29-5)15-22(23)25)17-27(13-14-27)18-31-32(6,7)26(2,3)4;1-14-16(4-3-5-19(14)22)18-11-24(12-21(13-25)8-9-21)20-7-6-15(23-2)10-17(18)20/h8-12,15-16H,13-14,17-18,28H2,1-4,6-7H3;3-7,10-11,25H,8-9,12-13,22H2,1H3
InChIKeyAGPROZAVNLIAJP-UHFFFAOYSA-N
XLogP12.07
TPSA100.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.10
LogP ≤ 512.07
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'}

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Related Compounds

[1-[[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]cyclopropyl]methanol
CID 141649568
3-[3-(3-Amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]propan-1-ol
CID 141649574
3-[1-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline
CID 141649578
3-[1-[3-[Tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline
CID 141649624
4-[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]butan-1-ol
CID 141649631
3-[1-[[1-[[Tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline
CID 141649641
3-[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]propan-1-ol
CID 141649666
3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
CID 154597380
3-[(2E)-2-[(E)-3-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]prop-2-enylidene]-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
CID 154597381
3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propan-1-ol
CID 154597388
3-[(2E)-1,1,6-trimethyl-2-[(2E,4E)-5-[1,1,6-trimethyl-3-(3-tritiopropyl)pyrrolo[2,3-c]carbazol-3-ium-2-yl]penta-2,4-dienylidene]pyrrolo[2,3-c]carbazol-3-yl]propan-1-ol
CID 154597390
3-[2-[(1E,3E,5E)-5-[3-(3-hydroxypropyl)-1,1,6-trimethylpyrrolo[2,3-c]carbazol-2-ylidene]penta-1,3-dienyl]-1,1,6-trimethyl-2,3-dihydropyrrolo[2,3-c]carbazol-3-ium-3-yl]propan-1-ol
CID 154597394

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1(CO)CC1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of [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?
The InChIKey is AGPROZAVNLIAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3OSi.C21H21N3O/c1-19-21(9-8-10-24(19)28)23-16-30(25-12-11-20(29-5)15-22(23)25)17-27(13-14-27)18-31-32(6,7)26(2,3)4;1-14-16(4-3-5-19(14)22)18-11-24(12-21(13-25)8-9-21)20-7-6-15(23-2)10-17(18)20/h8-12,15-16H,13-14,17-18,28H2,1-4,6-7H3;3-7,10-11,25H,8-9,12-13,22H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 777.10 g/mol, XLogP of 12.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157108892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).