tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane

C27H43N3O3 — CID 145281618

IUPACtert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane
SMILESCC.Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCCCNC(=O)OC(C)(C)C)C3C(C)C
InChIInChI=1S/C25H37N3O3.C2H6/c1-16(2)23-22-18(19-15-17(3)10-11-20(19)27-22)12-14-28(23)21(29)9-7-8-13-26-24(30)31-25(4,5)6;1-2/h10-11,15-16,23,27H,7-9,12-14H2,1-6H3,(H,26,30);1-2H3
InChIKeyBTPHVRFNYPBPIL-UHFFFAOYSA-N
MW457.66 g/mol
LogP6.28
Rot. Bonds6

About tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane

tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane (PubChem CID 145281618) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane
PubChem CID145281618
Molecular FormulaC27H43N3O3
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC Nametert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane
SMILESCC.Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCCCNC(=O)OC(C)(C)C)C3C(C)C
InChIInChI=1S/C25H37N3O3.C2H6/c1-16(2)23-22-18(19-15-17(3)10-11-20(19)27-22)12-14-28(23)21(29)9-7-8-13-26-24(30)31-25(4,5)6;1-2/h10-11,15-16,23,27H,7-9,12-14H2,1-6H3,(H,26,30);1-2H3
InChIKeyBTPHVRFNYPBPIL-UHFFFAOYSA-N
XLogP6.28
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane (CID 145281618) is tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane is CC.Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCCCNC(=O)OC(C)(C)C)C3C(C)C.
What is the InChIKey of tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane?
The InChIKey is BTPHVRFNYPBPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3.C2H6/c1-16(2)23-22-18(19-15-17(3)10-11-20(19)27-22)12-14-28(23)21(29)9-7-8-13-26-24(30)31-25(4,5)6;1-2/h10-11,15-16,23,27H,7-9,12-14H2,1-6H3,(H,26,30);1-2H3.
What are the key properties of tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane?
tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane has a molecular weight of 457.66 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane is sourced from PubChem (CID 145281618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).