tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene

C53H62BrN5O6S — CID 157241801

IUPACtert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene
SMILESCC(C)(C)OC(=O)n1ccc2cc(CBr)ccc21.Cc1ccc2c(c1)C=CC2.Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1.[H]/N=C(\N)SCc1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H19N3O2S.C14H16BrNO2.C14H17NO2.C10H10/c1-15(2,3)20-14(19)18-7-6-11-8-10(4-5-12(11)18)9-21-13(16)17;1-14(2,3)18-13(17)16-7-6-11-8-10(9-15)4-5-12(11)16;1-10-5-6-12-11(9-10)7-8-15(12)13(16)17-14(2,3)4;1-8-5-6-9-3-2-4-10(9)7-8/h4-8H,9H2,1-3H3,(H3,16,17);4-8H,9H2,1-3H3;5-9H,1-4H3;2,4-7H,3H2,1H3
InChIKeyAVHMDWGBQSMAND-UHFFFAOYSA-N
MW977.08 g/mol
LogP14.17
Rot. Bonds3

About tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene

tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene (PubChem CID 157241801) has the molecular formula C53H62BrN5O6S and a molecular weight of 977.08 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene.

Molecular Properties

Compound Nametert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene
PubChem CID157241801
Molecular FormulaC53H62BrN5O6S
Molecular Weight977.08 g/mol
Exact Mass975.36
IUPAC Nametert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene
SMILESCC(C)(C)OC(=O)n1ccc2cc(CBr)ccc21.Cc1ccc2c(c1)C=CC2.Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1.[H]/N=C(\N)SCc1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H19N3O2S.C14H16BrNO2.C14H17NO2.C10H10/c1-15(2,3)20-14(19)18-7-6-11-8-10(4-5-12(11)18)9-21-13(16)17;1-14(2,3)18-13(17)16-7-6-11-8-10(9-15)4-5-12(11)16;1-10-5-6-12-11(9-10)7-8-15(12)13(16)17-14(2,3)4;1-8-5-6-9-3-2-4-10(9)7-8/h4-8H,9H2,1-3H3,(H3,16,17);4-8H,9H2,1-3H3;5-9H,1-4H3;2,4-7H,3H2,1H3
InChIKeyAVHMDWGBQSMAND-UHFFFAOYSA-N
XLogP14.17
TPSA143.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.08
LogP ≤ 514.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(2-morpholin-4-ylethyl)indole-1-carboxylate
CID 66890074
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tert-butyl 5-bromoindole-1-carboxylate
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tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950
tert-butyl 5-hydroxyindole-1-carboxylate
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tert-butyl 5-[3-(1,3-dioxol-2-yl)propyl]indole-1-carboxylate
CID 141148110
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-(3-acetylsulfanylprop-1-enyl)indole-1-carboxylate
CID 169458224
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 6-(hydroxymethyl)indole-1-carboxylate
CID 23560816
tert-butyl 6-bromo-5-methylindole-1-carboxylate
CID 172561503
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene?
The IUPAC name of tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene (CID 157241801) is tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene.
What is the SMILES notation for tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene?
The canonical SMILES for tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene is CC(C)(C)OC(=O)n1ccc2cc(CBr)ccc21.Cc1ccc2c(c1)C=CC2.Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1.[H]/N=C(\N)SCc1ccc2c(ccn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene?
The InChIKey is AVHMDWGBQSMAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S.C14H16BrNO2.C14H17NO2.C10H10/c1-15(2,3)20-14(19)18-7-6-11-8-10(4-5-12(11)18)9-21-13(16)17;1-14(2,3)18-13(17)16-7-6-11-8-10(9-15)4-5-12(11)16;1-10-5-6-12-11(9-10)7-8-15(12)13(16)17-14(2,3)4;1-8-5-6-9-3-2-4-10(9)7-8/h4-8H,9H2,1-3H3,(H3,16,17);4-8H,9H2,1-3H3;5-9H,1-4H3;2,4-7H,3H2,1H3.
What are the key properties of tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene?
tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene has a molecular weight of 977.08 g/mol, XLogP of 14.17, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(bromomethyl)indole-1-carboxylate;tert-butyl 5-(carbamimidoylsulfanylmethyl)indole-1-carboxylate;tert-butyl 5-methylindole-1-carboxylate;5-methyl-1H-indene is sourced from PubChem (CID 157241801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).