tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane

C33H45N3O3 — CID 145387455

IUPACtert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane
SMILESCC.CC.COc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(C)cc(-c3ccc4cc[nH]c4c3)c2)c1C
InChIInChI=1S/C29H33N3O3.2C2H6/c1-18-12-23(22-9-8-21-10-11-30-25(21)15-22)14-24(13-18)32(28(33)35-29(4,5)6)17-26-20(3)27(34-7)19(2)16-31-26;2*1-2/h8-16,30H,17H2,1-7H3;2*1-2H3
InChIKeySOXKAORPQRQYJH-UHFFFAOYSA-N
MW531.74 g/mol
LogP9.16
Rot. Bonds5

About tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane

tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane (PubChem CID 145387455) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane
PubChem CID145387455
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Nametert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane
SMILESCC.CC.COc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(C)cc(-c3ccc4cc[nH]c4c3)c2)c1C
InChIInChI=1S/C29H33N3O3.2C2H6/c1-18-12-23(22-9-8-21-10-11-30-25(21)15-22)14-24(13-18)32(28(33)35-29(4,5)6)17-26-20(3)27(34-7)19(2)16-31-26;2*1-2/h8-16,30H,17H2,1-7H3;2*1-2H3
InChIKeySOXKAORPQRQYJH-UHFFFAOYSA-N
XLogP9.16
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane (CID 145387455) is tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane is CC.CC.COc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(C)cc(-c3ccc4cc[nH]c4c3)c2)c1C.
What is the InChIKey of tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane?
The InChIKey is SOXKAORPQRQYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3.2C2H6/c1-18-12-23(22-9-8-21-10-11-30-25(21)15-22)14-24(13-18)32(28(33)35-29(4,5)6)17-26-20(3)27(34-7)19(2)16-31-26;2*1-2/h8-16,30H,17H2,1-7H3;2*1-2H3.
What are the key properties of tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane?
tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane has a molecular weight of 531.74 g/mol, XLogP of 9.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1H-indol-6-yl)-5-methylphenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate;ethane is sourced from PubChem (CID 145387455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).