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

C29H25N7O3 — CID 135476598

IUPAC(5-ethoxy-1H-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)c3cc4cc(OCC)ccc4[nH]3)c3cc(O)c4ccccc4c32)c2nc[nH]c12
InChIInChI=1S/C29H25N7O3/c1-2-39-18-7-8-21-16(9-18)10-22(34-21)29(38)36-13-17(12-35-15-33-27(30)26-28(35)32-14-31-26)25-20-6-4-3-5-19(20)24(37)11-23(25)36/h3-11,14-15,17,30,34,37H,2,12-13H2,1H3,(H,31,32)/b30-27-/t17-/m1/s1
InChIKeyBCZSYGJCNBBKRN-BZKHCOAHSA-N
MW519.57 g/mol
LogP4.42
Rot. Bonds5

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

(5-ethoxy-1H-indol-2-yl)-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone (PubChem CID 135476598) has the molecular formula C29H25N7O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is (5-ethoxy-1H-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 Name(5-ethoxy-1H-indol-2-yl)-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone
PubChem CID135476598
Molecular FormulaC29H25N7O3
Molecular Weight519.57 g/mol
Exact Mass519.20
IUPAC Name(5-ethoxy-1H-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)c3cc4cc(OCC)ccc4[nH]3)c3cc(O)c4ccccc4c32)c2nc[nH]c12
InChIInChI=1S/C29H25N7O3/c1-2-39-18-7-8-21-16(9-18)10-22(34-21)29(38)36-13-17(12-35-15-33-27(30)26-28(35)32-14-31-26)25-20-6-4-3-5-19(20)24(37)11-23(25)36/h3-11,14-15,17,30,34,37H,2,12-13H2,1H3,(H,31,32)/b30-27-/t17-/m1/s1
InChIKeyBCZSYGJCNBBKRN-BZKHCOAHSA-N
XLogP4.42
TPSA135.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-1H-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 (5-ethoxy-1H-indol-2-yl)-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone (CID 135476598) is (5-ethoxy-1H-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 (5-ethoxy-1H-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 (5-ethoxy-1H-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)c3cc4cc(OCC)ccc4[nH]3)c3cc(O)c4ccccc4c32)c2nc[nH]c12.
What is the InChIKey of (5-ethoxy-1H-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 BCZSYGJCNBBKRN-BZKHCOAHSA-N. The full InChI is InChI=1S/C29H25N7O3/c1-2-39-18-7-8-21-16(9-18)10-22(34-21)29(38)36-13-17(12-35-15-33-27(30)26-28(35)32-14-31-26)25-20-6-4-3-5-19(20)24(37)11-23(25)36/h3-11,14-15,17,30,34,37H,2,12-13H2,1H3,(H,31,32)/b30-27-/t17-/m1/s1.
What are the key properties of (5-ethoxy-1H-indol-2-yl)-[(1R)-5-hydroxy-1-[(6-imino-7H-purin-3-yl)methyl]-1,2-dihydrobenzo[e]indol-3-yl]methanone?
(5-ethoxy-1H-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 519.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-1H-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 135476598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).