1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone

C31H23N7O2 — CID 135512577

IUPAC1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone
SMILES[H]/N=c1\ncn(C[C@@H]2CN(C(=O)c3cc4cc5ccccc5cc4[nH]3)c3cc(O)c4ccccc4c32)c2nc[nH]c12
InChIInChI=1S/C31H23N7O2/c32-29-28-30(34-15-33-28)37(16-35-29)13-20-14-38(25-12-26(39)21-7-3-4-8-22(21)27(20)25)31(40)24-11-19-9-17-5-1-2-6-18(17)10-23(19)36-24/h1-12,15-16,20,32,36,39H,13-14H2,(H,33,34)/b32-29-/t20-/m1/s1
InChIKeyLVWSDYHHBBGFCA-VSUKENIRSA-N
MW525.57 g/mol
LogP5.18
Rot. Bonds3

About 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone

1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone (PubChem CID 135512577) has the molecular formula C31H23N7O2 and a molecular weight of 525.57 g/mol. Its IUPAC name is 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone.

Molecular Properties

Compound Name1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone
PubChem CID135512577
Molecular FormulaC31H23N7O2
Molecular Weight525.57 g/mol
Exact Mass525.19
IUPAC Name1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone
SMILES[H]/N=c1\ncn(C[C@@H]2CN(C(=O)c3cc4cc5ccccc5cc4[nH]3)c3cc(O)c4ccccc4c32)c2nc[nH]c12
InChIInChI=1S/C31H23N7O2/c32-29-28-30(34-15-33-28)37(16-35-29)13-20-14-38(25-12-26(39)21-7-3-4-8-22(21)27(20)25)31(40)24-11-19-9-17-5-1-2-6-18(17)10-23(19)36-24/h1-12,15-16,20,32,36,39H,13-14H2,(H,33,34)/b32-29-/t20-/m1/s1
InChIKeyLVWSDYHHBBGFCA-VSUKENIRSA-N
XLogP5.18
TPSA126.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone?
The IUPAC name of 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone (CID 135512577) is 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone.
What is the SMILES notation for 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone?
The canonical SMILES for 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone is [H]/N=c1\ncn(C[C@@H]2CN(C(=O)c3cc4cc5ccccc5cc4[nH]3)c3cc(O)c4ccccc4c32)c2nc[nH]c12.
What is the InChIKey of 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone?
The InChIKey is LVWSDYHHBBGFCA-VSUKENIRSA-N. The full InChI is InChI=1S/C31H23N7O2/c32-29-28-30(34-15-33-28)37(16-35-29)13-20-14-38(25-12-26(39)21-7-3-4-8-22(21)27(20)25)31(40)24-11-19-9-17-5-1-2-6-18(17)10-23(19)36-24/h1-12,15-16,20,32,36,39H,13-14H2,(H,33,34)/b32-29-/t20-/m1/s1.
What are the key properties of 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone?
1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone has a molecular weight of 525.57 g/mol, XLogP of 5.18, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzo[f]indol-2-yl-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone is sourced from PubChem (CID 135512577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).