tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid

C27H42N2O4 — CID 87192495

IUPACtert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid
SMILESCOCCCc1cn(C)c2ccc(CC(CCN(C(=O)O)C(C)(C)C)C(C)CC3CO3)cc12
InChIInChI=1S/C27H42N2O4/c1-19(14-23-18-33-23)21(11-12-29(26(30)31)27(2,3)4)15-20-9-10-25-24(16-20)22(17-28(25)5)8-7-13-32-6/h9-10,16-17,19,21,23H,7-8,11-15,18H2,1-6H3,(H,30,31)
InChIKeyIHDYUGPHYYIDAG-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.51
Rot. Bonds12

About tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid

tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid (PubChem CID 87192495) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid
PubChem CID87192495
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Nametert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid
SMILESCOCCCc1cn(C)c2ccc(CC(CCN(C(=O)O)C(C)(C)C)C(C)CC3CO3)cc12
InChIInChI=1S/C27H42N2O4/c1-19(14-23-18-33-23)21(11-12-29(26(30)31)27(2,3)4)15-20-9-10-25-24(16-20)22(17-28(25)5)8-7-13-32-6/h9-10,16-17,19,21,23H,7-8,11-15,18H2,1-6H3,(H,30,31)
InChIKeyIHDYUGPHYYIDAG-UHFFFAOYSA-N
XLogP5.51
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid (CID 87192495) is tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid is COCCCc1cn(C)c2ccc(CC(CCN(C(=O)O)C(C)(C)C)C(C)CC3CO3)cc12.
What is the InChIKey of tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid?
The InChIKey is IHDYUGPHYYIDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-19(14-23-18-33-23)21(11-12-29(26(30)31)27(2,3)4)15-20-9-10-25-24(16-20)22(17-28(25)5)8-7-13-32-6/h9-10,16-17,19,21,23H,7-8,11-15,18H2,1-6H3,(H,30,31).
What are the key properties of tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid?
tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid has a molecular weight of 458.64 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[3-(3-methoxypropyl)-1-methylindol-5-yl]methyl]-4-methyl-5-(oxiran-2-yl)pentyl]carbamic acid is sourced from PubChem (CID 87192495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).