1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol

C30H32ClN3O2 — CID 69230495

IUPAC1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol
SMILESCc1cc2c(OCC(O)CN3CC4CC=CCC3CN4c3ccc4ccccc4c3)ccc(Cl)c2[nH]1
InChIInChI=1S/C30H32ClN3O2/c1-20-14-27-29(13-12-28(31)30(27)32-20)36-19-26(35)18-33-16-25-9-5-4-8-24(33)17-34(25)23-11-10-21-6-2-3-7-22(21)15-23/h2-7,10-15,24-26,32,35H,8-9,16-19H2,1H3
InChIKeyRGRAZLSDKRTMCN-UHFFFAOYSA-N
MW502.06 g/mol
LogP5.93
Rot. Bonds6

About 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol

1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol (PubChem CID 69230495) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol
PubChem CID69230495
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol
SMILESCc1cc2c(OCC(O)CN3CC4CC=CCC3CN4c3ccc4ccccc4c3)ccc(Cl)c2[nH]1
InChIInChI=1S/C30H32ClN3O2/c1-20-14-27-29(13-12-28(31)30(27)32-20)36-19-26(35)18-33-16-25-9-5-4-8-24(33)17-34(25)23-11-10-21-6-2-3-7-22(21)15-23/h2-7,10-15,24-26,32,35H,8-9,16-19H2,1H3
InChIKeyRGRAZLSDKRTMCN-UHFFFAOYSA-N
XLogP5.93
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-(9H-carbazol-4-yloxy)-3-[(3Z)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol
CID 69234385
(2S)-1-(1-methylindol-4-yl)oxy-3-[(1S,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol;sulfane
CID 158236784
methyl 4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate
CID 90732680
methyl 7-chloro-4-[3-[(1R,3Z,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-1H-indole-2-carboxylate
CID 143584924
(2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 59686800
2-hydroxy-1-[4-[(2S)-2-hydroxy-3-[(1S,6S)-9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propoxy]-6-methoxy-1H-indol-2-yl]ethanone
CID 123382456
(2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol
CID 24874806
(3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol
CID 143584926
1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol
CID 3458952
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 8669464
1-[(2S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 142072036
(2S)-1-[(2S,4S)-4-(8-methoxynaphthalen-2-yl)-2-methylpiperidin-1-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 58760092

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol?
The IUPAC name of 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol (CID 69230495) is 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol.
What is the SMILES notation for 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol?
The canonical SMILES for 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol is Cc1cc2c(OCC(O)CN3CC4CC=CCC3CN4c3ccc4ccccc4c3)ccc(Cl)c2[nH]1.
What is the InChIKey of 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol?
The InChIKey is RGRAZLSDKRTMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-20-14-27-29(13-12-28(31)30(27)32-20)36-19-26(35)18-33-16-25-9-5-4-8-24(33)17-34(25)23-11-10-21-6-2-3-7-22(21)15-23/h2-7,10-15,24-26,32,35H,8-9,16-19H2,1H3.
What are the key properties of 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol?
1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol has a molecular weight of 502.06 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-2-methyl-1H-indol-4-yl)oxy]-3-(9-naphthalen-2-yl-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl)propan-2-ol is sourced from PubChem (CID 69230495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).