N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide

C26H26IN3O5 — CID 70927308

IUPACN-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
SMILESO=C1Nc2ccc(I)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN(CCO)CCO)c2)o1
InChIInChI=1S/C26H26IN3O5/c27-19-4-6-23-21(15-19)22(26(34)29-23)16-20-5-7-24(35-20)17-2-1-3-18(14-17)25(33)28-8-9-30(10-12-31)11-13-32/h1-7,14-16,31-32H,8-13H2,(H,28,33)(H,29,34)/b22-16+
InChIKeyFSWKJCJWLUCTLV-CJLVFECKSA-N
MW587.41 g/mol
LogP3.06
Rot. Bonds10

About N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide

N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide (PubChem CID 70927308) has the molecular formula C26H26IN3O5 and a molecular weight of 587.41 g/mol. Its IUPAC name is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
PubChem CID70927308
Molecular FormulaC26H26IN3O5
Molecular Weight587.41 g/mol
Exact Mass587.09
IUPAC NameN-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
SMILESO=C1Nc2ccc(I)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN(CCO)CCO)c2)o1
InChIInChI=1S/C26H26IN3O5/c27-19-4-6-23-21(15-19)22(26(34)29-23)16-20-5-7-24(35-20)17-2-1-3-18(14-17)25(33)28-8-9-30(10-12-31)11-13-32/h1-7,14-16,31-32H,8-13H2,(H,28,33)(H,29,34)/b22-16+
InChIKeyFSWKJCJWLUCTLV-CJLVFECKSA-N
XLogP3.06
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.41
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
The IUPAC name of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide (CID 70927308) is N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide.
What is the SMILES notation for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
The canonical SMILES for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide is O=C1Nc2ccc(I)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN(CCO)CCO)c2)o1.
What is the InChIKey of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
The InChIKey is FSWKJCJWLUCTLV-CJLVFECKSA-N. The full InChI is InChI=1S/C26H26IN3O5/c27-19-4-6-23-21(15-19)22(26(34)29-23)16-20-5-7-24(35-20)17-2-1-3-18(14-17)25(33)28-8-9-30(10-12-31)11-13-32/h1-7,14-16,31-32H,8-13H2,(H,28,33)(H,29,34)/b22-16+.
What are the key properties of N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide has a molecular weight of 587.41 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide is sourced from PubChem (CID 70927308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).