Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone

C₇₇H₁₀₁FN₄O₅ — CID 160693915

About Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone

Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone (PubChem CID 160693915) has the molecular formula C₇₇H₁₀₁FN₄O₅ and a molecular weight of 1181.68 g/mol. Its IUPAC name is tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone.

Molecular Properties

• Compound Name: Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone
• PubChem CID: 160693915
• Molecular Formula: C₇₇H₁₀₁FN₄O₅
• Molecular Weight: 1181.68 g/mol
• Exact Mass: 1180.78
• IUPAC Name: tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone
• SMILES: CC(=O)c1cn(C(C)C)c2ccccc12.CC(C)c1ccc(F)cc1.CC(C)c1cn(C)c2cc(CNC(=O)OC(C)(C)C)ccc12.CC1=C(C(C)C)c2ccccc2C1.COc1ccc(C(C)C)c(OC)c1.Cc1cc2ccn(C(C)C)c2cc1C
• InChI: InChI=1S/C18H26N2O2.C13H15NO.C13H17N.C13H16.C11H16O2.C9H11F/c1-12(2)15-11-20(6)16-9-13(7-8-14(15)16)10-19-17(21)22-18(3,4)5;1-9(2)14-8-12(10(3)15)11-6-4-5-7-13(11)14;1-9(2)14-6-5-12-7-10(3)11(4)8-13(12)14;1-9(2)13-10(3)8-11-6-4-5-7-12(11)13;1-8(2)10-6-5-9(12-3)7-11(10)13-4;1-7(2)8-3-5-9(10)6-4-8/h7-9,11-12H,10H2,1-6H3,(H,19,21);4-9H,1-3H3;5-9H,1-4H3;4-7,9H,8H2,1-3H3;5-8H,1-4H3;3-7H,1-2H3
• InChIKey: RPTMAMUGJHDWJY-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 88.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.68
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone?

The IUPAC name of Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone (CID 160693915) is tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone.

What is the SMILES notation for Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone?

The canonical SMILES for Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone is CC(=O)c1cn(C(C)C)c2ccccc12.CC(C)c1ccc(F)cc1.CC(C)c1cn(C)c2cc(CNC(=O)OC(C)(C)C)ccc12.CC1=C(C(C)C)c2ccccc2C1.COc1ccc(C(C)C)c(OC)c1.Cc1cc2ccn(C(C)C)c2cc1C.

What is the InChIKey of Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone?

The InChIKey is RPTMAMUGJHDWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C13H15NO.C13H17N.C13H16.C11H16O2.C9H11F/c1-12(2)15-11-20(6)16-9-13(7-8-14(15)16)10-19-17(21)22-18(3,4)5;1-9(2)14-8-12(10(3)15)11-6-4-5-7-13(11)14;1-9(2)14-6-5-12-7-10(3)11(4)8-13(12)14;1-9(2)13-10(3)8-11-6-4-5-7-12(11)13;1-8(2)10-6-5-9(12-3)7-11(10)13-4;1-7(2)8-3-5-9(10)6-4-8/h7-9,11-12H,10H2,1-6H3,(H,19,21);4-9H,1-3H3;5-9H,1-4H3;4-7,9H,8H2,1-3H3;5-8H,1-4H3;3-7H,1-2H3.

What are the key properties of Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone?

Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone has a molecular weight of 1181.68 g/mol, XLogP of 21.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(1-methyl-3-propan-2-ylindol-6-yl)methyl]carbamate;2,4-dimethoxy-1-propan-2-ylbenzene;5,6-dimethyl-1-propan-2-ylindole;1-fluoro-4-propan-2-ylbenzene;2-methyl-3-propan-2-yl-1H-indene;1-(1-propan-2-ylindol-3-yl)ethanone is sourced from PubChem (CID 160693915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160693915 — identifiers, structure, computed properties (public domain)

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