(1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C28H30ClN5O4 — CID 170551255

IUPAC(1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@H](CN1C(=O)O)N(CCO/N=C1/C(c3c(O)[nH]c4ccc(Cl)cc34)=Nc3ccccc31)C2
InChIInChI=1S/C28H30ClN5O4/c1-27(2,3)28-13-17(14-34(28)26(36)37)33(15-28)10-11-38-32-23-18-6-4-5-7-20(18)30-24(23)22-19-12-16(29)8-9-21(19)31-25(22)35/h4-9,12,17,31,35H,10-11,13-15H2,1-3H3,(H,36,37)/b32-23+/t17-,28+/m1/s1
InChIKeyKAAFZHJPYPUJMJ-DHUKZKIJSA-N
MW536.03 g/mol
LogP5.23
Rot. Bonds5

About (1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 170551255) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is (1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID170551255
Molecular FormulaC28H30ClN5O4
Molecular Weight536.03 g/mol
Exact Mass535.20
IUPAC Name(1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@H](CN1C(=O)O)N(CCO/N=C1/C(c3c(O)[nH]c4ccc(Cl)cc34)=Nc3ccccc31)C2
InChIInChI=1S/C28H30ClN5O4/c1-27(2,3)28-13-17(14-34(28)26(36)37)33(15-28)10-11-38-32-23-18-6-4-5-7-20(18)30-24(23)22-19-12-16(29)8-9-21(19)31-25(22)35/h4-9,12,17,31,35H,10-11,13-15H2,1-3H3,(H,36,37)/b32-23+/t17-,28+/m1/s1
InChIKeyKAAFZHJPYPUJMJ-DHUKZKIJSA-N
XLogP5.23
TPSA113.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 170551255) is (1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)[C@@]12C[C@H](CN1C(=O)O)N(CCO/N=C1/C(c3c(O)[nH]c4ccc(Cl)cc34)=Nc3ccccc31)C2.
What is the InChIKey of (1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KAAFZHJPYPUJMJ-DHUKZKIJSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-27(2,3)28-13-17(14-34(28)26(36)37)33(15-28)10-11-38-32-23-18-6-4-5-7-20(18)30-24(23)22-19-12-16(29)8-9-21(19)31-25(22)35/h4-9,12,17,31,35H,10-11,13-15H2,1-3H3,(H,36,37)/b32-23+/t17-,28+/m1/s1.
What are the key properties of (1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 536.03 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 170551255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).