spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol

C19H18N2O3 — CID 71103696

IUPACspiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol
SMILESOc1cc2c(cc1O)C1(CO2)C2=NCCCCN2c2ccccc21
InChIInChI=1S/C19H18N2O3/c22-15-9-13-17(10-16(15)23)24-11-19(13)12-5-1-2-6-14(12)21-8-4-3-7-20-18(19)21/h1-2,5-6,9-10,22-23H,3-4,7-8,11H2
InChIKeyNCVMVYFINSWEBP-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.79
Rot. Bonds

About spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol

spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol (PubChem CID 71103696) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol.

Molecular Properties

Compound Namespiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol
PubChem CID71103696
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namespiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol
SMILESOc1cc2c(cc1O)C1(CO2)C2=NCCCCN2c2ccccc21
InChIInChI=1S/C19H18N2O3/c22-15-9-13-17(10-16(15)23)24-11-19(13)12-5-1-2-6-14(12)21-8-4-3-7-20-18(19)21/h1-2,5-6,9-10,22-23H,3-4,7-8,11H2
InChIKeyNCVMVYFINSWEBP-UHFFFAOYSA-N
XLogP2.79
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol?
The IUPAC name of spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol (CID 71103696) is spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol.
What is the SMILES notation for spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol?
The canonical SMILES for spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol is Oc1cc2c(cc1O)C1(CO2)C2=NCCCCN2c2ccccc21.
What is the InChIKey of spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol?
The InChIKey is NCVMVYFINSWEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-15-9-13-17(10-16(15)23)24-11-19(13)12-5-1-2-6-14(12)21-8-4-3-7-20-18(19)21/h1-2,5-6,9-10,22-23H,3-4,7-8,11H2.
What are the key properties of spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol?
spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol has a molecular weight of 322.36 g/mol, XLogP of 2.79, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,3,4,5-tetrahydro-[1,3]diazepino[1,2-a]indole-11,3'-2H-1-benzofuran]-5',6'-diol is sourced from PubChem (CID 71103696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).