(2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione

C28H22N4O4 — CID 171345741

IUPAC(2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione
SMILESCOc1cnc(C(=O)[C@H](CC(=O)c2nccc3c2[nH]c2ccccc23)OC)c2[nH]c3ccccc3c12
InChIInChI=1S/C28H22N4O4/c1-35-21(13-20(33)25-24-16(11-12-29-25)15-7-3-5-9-18(15)31-24)28(34)27-26-23(22(36-2)14-30-27)17-8-4-6-10-19(17)32-26/h3-12,14,21,31-32H,13H2,1-2H3/t21-/m0/s1
InChIKeyKFGXRGZIDHOPTJ-NRFANRHFSA-N
MW478.51 g/mol
LogP5.22
Rot. Bonds7

About (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione

(2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione (PubChem CID 171345741) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione
PubChem CID171345741
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Name(2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione
SMILESCOc1cnc(C(=O)[C@H](CC(=O)c2nccc3c2[nH]c2ccccc23)OC)c2[nH]c3ccccc3c12
InChIInChI=1S/C28H22N4O4/c1-35-21(13-20(33)25-24-16(11-12-29-25)15-7-3-5-9-18(15)31-24)28(34)27-26-23(22(36-2)14-30-27)17-8-4-6-10-19(17)32-26/h3-12,14,21,31-32H,13H2,1-2H3/t21-/m0/s1
InChIKeyKFGXRGZIDHOPTJ-NRFANRHFSA-N
XLogP5.22
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione?
The IUPAC name of (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione (CID 171345741) is (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione.
What is the SMILES notation for (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione?
The canonical SMILES for (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione is COc1cnc(C(=O)[C@H](CC(=O)c2nccc3c2[nH]c2ccccc23)OC)c2[nH]c3ccccc3c12.
What is the InChIKey of (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione?
The InChIKey is KFGXRGZIDHOPTJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H22N4O4/c1-35-21(13-20(33)25-24-16(11-12-29-25)15-7-3-5-9-18(15)31-24)28(34)27-26-23(22(36-2)14-30-27)17-8-4-6-10-19(17)32-26/h3-12,14,21,31-32H,13H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione?
(2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione has a molecular weight of 478.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-4-(9H-pyrido[3,4-b]indol-1-yl)butane-1,4-dione is sourced from PubChem (CID 171345741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).