4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine

C96H122FN11O2 — CID 157486587

IUPAC4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine
SMILESCC(C)(C)c1c(F)ccc2cc[nH]c12.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1nccc2occc12.Cc1[nH]c2c(C(C)(C)C)cccc2c1C.Cc1[nH]nc2c(C(C)(C)C)cccc12.Cc1nc2ccc(C(C)(C)C)cc2o1.Cn1cc(C(C)(C)C)c2cccnc21
InChIInChI=1S/C14H19N.C12H14FN.2C12H16N2.C12H15NO.C12H15N.C11H14N2.C11H13NO/c1-9-10(2)15-13-11(9)7-6-8-12(13)14(3,4)5;1-12(2,3)10-9(13)5-4-8-6-7-14-11(8)10;1-12(2,3)10-8-14(4)11-9(10)6-5-7-13-11;1-8-9-6-5-7-10(12(2,3)4)11(9)14-13-8;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)10-8-5-7-13-9(8)4-6-12-10/h6-8,15H,1-5H3;4-7,14H,1-3H3;5-8H,1-4H3;5-7H,1-4H3,(H,13,14);5-7H,1-4H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3
InChIKeyBWUAZJQNZDLNRF-UHFFFAOYSA-N
MW1481.10 g/mol
LogP26.61
Rot. Bonds

About 4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine

4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 157486587) has the molecular formula C96H122FN11O2 and a molecular weight of 1481.10 g/mol. Its IUPAC name is 4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine
PubChem CID157486587
Molecular FormulaC96H122FN11O2
Molecular Weight1481.10 g/mol
Exact Mass1479.98
IUPAC Name4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine
SMILESCC(C)(C)c1c(F)ccc2cc[nH]c12.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1nccc2occc12.Cc1[nH]c2c(C(C)(C)C)cccc2c1C.Cc1[nH]nc2c(C(C)(C)C)cccc12.Cc1nc2ccc(C(C)(C)C)cc2o1.Cn1cc(C(C)(C)C)c2cccnc21
InChIInChI=1S/C14H19N.C12H14FN.2C12H16N2.C12H15NO.C12H15N.C11H14N2.C11H13NO/c1-9-10(2)15-13-11(9)7-6-8-12(13)14(3,4)5;1-12(2,3)10-9(13)5-4-8-6-7-14-11(8)10;1-12(2,3)10-8-14(4)11-9(10)6-5-7-13-11;1-8-9-6-5-7-10(12(2,3)4)11(9)14-13-8;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)10-8-5-7-13-9(8)4-6-12-10/h6-8,15H,1-5H3;4-7,14H,1-3H3;5-8H,1-4H3;5-7H,1-4H3,(H,13,14);5-7H,1-4H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3
InChIKeyBWUAZJQNZDLNRF-UHFFFAOYSA-N
XLogP26.61
TPSA174.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001481.10
LogP ≤ 526.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-tert-butyl-5-[3-[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]-5-fluoro-1H-indazol-6-yl]phenoxy]ethyl]-7-[3-tert-butyl-4-[2-[methyl(2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]ethoxy]phenyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide
CID 123580115
N-[2-[2-tert-butyl-5-[3-[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]-5-fluoro-1H-indazol-6-yl]phenoxy]ethyl]-7-[3-tert-butyl-4-[2-[(3-ethyl-1H-1,2,4-triazonine-9-carbonyl)-methylamino]ethoxy]phenyl]-N-methylimidazo[1,2-b]pyridazine-2-carboxamide
CID 123930675
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 136937043
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 136937087
N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 136937793
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136943250
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137111631
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137111671
N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-3H-imidazo[4,5-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137135592
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 139424298
1-[7-[5-[[2-[2-[3-ethoxy-4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]phenyl]-4-pyridinyl]ethylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 143573582
N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145032836

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine (CID 157486587) is 4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine is CC(C)(C)c1c(F)ccc2cc[nH]c12.CC(C)(C)c1cccc2[nH]cnc12.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1nccc2occc12.Cc1[nH]c2c(C(C)(C)C)cccc2c1C.Cc1[nH]nc2c(C(C)(C)C)cccc12.Cc1nc2ccc(C(C)(C)C)cc2o1.Cn1cc(C(C)(C)C)c2cccnc21.
What is the InChIKey of 4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine?
The InChIKey is BWUAZJQNZDLNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.C12H14FN.2C12H16N2.C12H15NO.C12H15N.C11H14N2.C11H13NO/c1-9-10(2)15-13-11(9)7-6-8-12(13)14(3,4)5;1-12(2,3)10-9(13)5-4-8-6-7-14-11(8)10;1-12(2,3)10-8-14(4)11-9(10)6-5-7-13-11;1-8-9-6-5-7-10(12(2,3)4)11(9)14-13-8;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)10-8-5-7-13-9(8)4-6-12-10/h6-8,15H,1-5H3;4-7,14H,1-3H3;5-8H,1-4H3;5-7H,1-4H3,(H,13,14);5-7H,1-4H3;4-8,13H,1-3H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3.
What are the key properties of 4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine?
4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine has a molecular weight of 1481.10 g/mol, XLogP of 26.61, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1H-benzimidazole;7-tert-butyl-2,3-dimethyl-1H-indole;7-tert-butyl-6-fluoro-1H-indole;4-tert-butylfuro[3,2-c]pyridine;7-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1,3-benzoxazole;7-tert-butyl-3-methyl-2H-indazole;3-tert-butyl-1-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157486587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).