21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

C31H34ClN3O5 — CID 110066606

IUPAC21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESCOCCn1c(C)c(CN2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2ccccc21
InChIInChI=1S/C31H34ClN3O5/c1-22-25(24-7-3-4-8-27(24)35(22)14-15-37-2)20-34-13-16-38-17-18-39-29-9-5-6-10-30(29)40-28-12-11-23(32)19-26(28)33-31(36)21-34/h3-12,19H,13-18,20-21H2,1-2H3,(H,33,36)
InChIKeySKYJEXFOPUWMKJ-UHFFFAOYSA-N
MW564.08 g/mol
LogP5.89
Rot. Bonds5

About 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (PubChem CID 110066606) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.

Molecular Properties

Compound Name21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
PubChem CID110066606
Molecular FormulaC31H34ClN3O5
Molecular Weight564.08 g/mol
Exact Mass563.22
IUPAC Name21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESCOCCn1c(C)c(CN2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2ccccc21
InChIInChI=1S/C31H34ClN3O5/c1-22-25(24-7-3-4-8-27(24)35(22)14-15-37-2)20-34-13-16-38-17-18-39-29-9-5-6-10-30(29)40-28-12-11-23(32)19-26(28)33-31(36)21-34/h3-12,19H,13-18,20-21H2,1-2H3,(H,33,36)
InChIKeySKYJEXFOPUWMKJ-UHFFFAOYSA-N
XLogP5.89
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The IUPAC name of 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (CID 110066606) is 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.
What is the SMILES notation for 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The canonical SMILES for 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is COCCn1c(C)c(CN2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2ccccc21.
What is the InChIKey of 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The InChIKey is SKYJEXFOPUWMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-22-25(24-7-3-4-8-27(24)35(22)14-15-37-2)20-34-13-16-38-17-18-39-29-9-5-6-10-30(29)40-28-12-11-23(32)19-26(28)33-31(36)21-34/h3-12,19H,13-18,20-21H2,1-2H3,(H,33,36).
What are the key properties of 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one has a molecular weight of 564.08 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-chloro-15-[[1-(2-methoxyethyl)-2-methylindol-3-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is sourced from PubChem (CID 110066606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).