1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole

C37H36N2O2 — CID 159760980

IUPAC1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole
SMILESCCc1cc2c(OC)cc3ccccc3c2[nH]1.CCc1cc2c(OC)cc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C22H21NO.C15H15NO/c1-3-18-14-20-21(24-2)13-17-11-7-8-12-19(17)22(20)23(18)15-16-9-5-4-6-10-16;1-3-11-9-13-14(17-2)8-10-6-4-5-7-12(10)15(13)16-11/h4-14H,3,15H2,1-2H3;4-9,16H,3H2,1-2H3
InChIKeyNEWKUBCWCXLTAO-UHFFFAOYSA-N
MW540.71 g/mol
LogP9.31
Rot. Bonds6

About 1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole

1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole (PubChem CID 159760980) has the molecular formula C37H36N2O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole.

Molecular Properties

Compound Name1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole
PubChem CID159760980
Molecular FormulaC37H36N2O2
Molecular Weight540.71 g/mol
Exact Mass540.28
IUPAC Name1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole
SMILESCCc1cc2c(OC)cc3ccccc3c2[nH]1.CCc1cc2c(OC)cc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C22H21NO.C15H15NO/c1-3-18-14-20-21(24-2)13-17-11-7-8-12-19(17)22(20)23(18)15-16-9-5-4-6-10-16;1-3-11-9-13-14(17-2)8-10-6-4-5-7-12(10)15(13)16-11/h4-14H,3,15H2,1-2H3;4-9,16H,3H2,1-2H3
InChIKeyNEWKUBCWCXLTAO-UHFFFAOYSA-N
XLogP9.31
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole?
The IUPAC name of 1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole (CID 159760980) is 1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole.
What is the SMILES notation for 1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole?
The canonical SMILES for 1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole is CCc1cc2c(OC)cc3ccccc3c2[nH]1.CCc1cc2c(OC)cc3ccccc3c2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole?
The InChIKey is NEWKUBCWCXLTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO.C15H15NO/c1-3-18-14-20-21(24-2)13-17-11-7-8-12-19(17)22(20)23(18)15-16-9-5-4-6-10-16;1-3-11-9-13-14(17-2)8-10-6-4-5-7-12(10)15(13)16-11/h4-14H,3,15H2,1-2H3;4-9,16H,3H2,1-2H3.
What are the key properties of 1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole?
1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole has a molecular weight of 540.71 g/mol, XLogP of 9.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-ethyl-4-methoxybenzo[g]indole;2-ethyl-4-methoxy-1H-benzo[g]indole is sourced from PubChem (CID 159760980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).