(3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H29N3O4 — CID 1270594

IUPAC(3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)O[C@@H](C(=O)/N=N/c1c(O)n(CCc3ccccc3)c3ccccc13)CO2
InChIInChI=1S/C29H29N3O4/c1-29(2,3)20-13-14-23-24(17-20)36-25(18-35-23)27(33)31-30-26-21-11-7-8-12-22(21)32(28(26)34)16-15-19-9-5-4-6-10-19/h4-14,17,25,34H,15-16,18H2,1-3H3/b31-30+/t25-/m1/s1
InChIKeyXMAWHTMDHOCVLZ-RRTGGRSNSA-N
MW483.57 g/mol
LogP6.34
Rot. Bonds5

About (3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1270594) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1270594
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name(3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)O[C@@H](C(=O)/N=N/c1c(O)n(CCc3ccccc3)c3ccccc13)CO2
InChIInChI=1S/C29H29N3O4/c1-29(2,3)20-13-14-23-24(17-20)36-25(18-35-23)27(33)31-30-26-21-11-7-8-12-22(21)32(28(26)34)16-15-19-9-5-4-6-10-19/h4-14,17,25,34H,15-16,18H2,1-3H3/b31-30+/t25-/m1/s1
InChIKeyXMAWHTMDHOCVLZ-RRTGGRSNSA-N
XLogP6.34
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1270594) is (3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(C)c1ccc2c(c1)O[C@@H](C(=O)/N=N/c1c(O)n(CCc3ccccc3)c3ccccc13)CO2.
What is the InChIKey of (3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is XMAWHTMDHOCVLZ-RRTGGRSNSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-29(2,3)20-13-14-23-24(17-20)36-25(18-35-23)27(33)31-30-26-21-11-7-8-12-22(21)32(28(26)34)16-15-19-9-5-4-6-10-19/h4-14,17,25,34H,15-16,18H2,1-3H3/b31-30+/t25-/m1/s1.
What are the key properties of (3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1270594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).