5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol

C18H17N3O3 — CID 123857882

IUPAC5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol
SMILESCOc1cccc(C2=NC(O)C(O)Nc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C18H17N3O3/c1-24-11-6-4-5-10(9-11)14-16-15(21-18(23)17(22)20-14)12-7-2-3-8-13(12)19-16/h2-9,17-19,21-23H,1H3
InChIKeyPCSIWFOVIVRDGW-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.08
Rot. Bonds2

About 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol

5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol (PubChem CID 123857882) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol
PubChem CID123857882
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol
SMILESCOc1cccc(C2=NC(O)C(O)Nc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C18H17N3O3/c1-24-11-6-4-5-10(9-11)14-16-15(21-18(23)17(22)20-14)12-7-2-3-8-13(12)19-16/h2-9,17-19,21-23H,1H3
InChIKeyPCSIWFOVIVRDGW-UHFFFAOYSA-N
XLogP2.08
TPSA89.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol with MolForge

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Related Compounds

2-(2-bromophenyl)-3-(3-methoxyphenyl)-1H-indole
CID 71497904
6-methoxy-2-(3-methoxyphenyl)-3-methyl-1H-indole
CID 13408302
1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 71528865
[6-[(6-methoxy-2-phenyl-1H-indol-3-yl)methyl]-2-pyridinyl]methanol
CID 86703303
2,7-bis(3-methoxyphenyl)-9H-carbazole
CID 141312734
3-(3-methoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135421750
3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-(3-methoxyphenyl)-1H-indole
CID 11430193
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
N-cyclohexyl-1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6279501
3-[[2-(3-methoxyphenyl)phenyl]-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 57382188
(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066044

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol?
The IUPAC name of 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol (CID 123857882) is 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol.
What is the SMILES notation for 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol?
The canonical SMILES for 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol is COc1cccc(C2=NC(O)C(O)Nc3c2[nH]c2ccccc32)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol?
The InChIKey is PCSIWFOVIVRDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-11-6-4-5-10(9-11)14-16-15(21-18(23)17(22)20-14)12-7-2-3-8-13(12)19-16/h2-9,17-19,21-23H,1H3.
What are the key properties of 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol?
5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol has a molecular weight of 323.35 g/mol, XLogP of 2.08, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1,2,3,6-tetrahydro-[1,4]diazepino[6,5-b]indole-2,3-diol is sourced from PubChem (CID 123857882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).