6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

C29H29ClFN3O3 — CID 133073117

IUPAC6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESCn1cc(CN2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2cc(F)ccc21
InChIInChI=1S/C29H29ClFN3O3/c1-33-17-20(23-16-22(31)10-11-25(23)33)18-34-13-5-2-6-14-36-27-7-3-4-8-28(27)37-26-12-9-21(30)15-24(26)32-29(35)19-34/h3-4,7-12,15-17H,2,5-6,13-14,18-19H2,1H3,(H,32,35)
InChIKeyPPSQTXQEBDFOCF-UHFFFAOYSA-N
MW522.02 g/mol
LogP6.77
Rot. Bonds2

About 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (PubChem CID 133073117) has the molecular formula C29H29ClFN3O3 and a molecular weight of 522.02 g/mol. Its IUPAC name is 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
PubChem CID133073117
Molecular FormulaC29H29ClFN3O3
Molecular Weight522.02 g/mol
Exact Mass521.19
IUPAC Name6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESCn1cc(CN2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2cc(F)ccc21
InChIInChI=1S/C29H29ClFN3O3/c1-33-17-20(23-16-22(31)10-11-25(23)33)18-34-13-5-2-6-14-36-27-7-3-4-8-28(27)37-26-12-9-21(30)15-24(26)32-29(35)19-34/h3-4,7-12,15-17H,2,5-6,13-14,18-19H2,1H3,(H,32,35)
InChIKeyPPSQTXQEBDFOCF-UHFFFAOYSA-N
XLogP6.77
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The IUPAC name of 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (CID 133073117) is 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is Cn1cc(CN2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)c2cc(F)ccc21.
What is the InChIKey of 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The InChIKey is PPSQTXQEBDFOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O3/c1-33-17-20(23-16-22(31)10-11-25(23)33)18-34-13-5-2-6-14-36-27-7-3-4-8-28(27)37-26-12-9-21(30)15-24(26)32-29(35)19-34/h3-4,7-12,15-17H,2,5-6,13-14,18-19H2,1H3,(H,32,35).
What are the key properties of 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one has a molecular weight of 522.02 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[(5-fluoro-1-methylindol-3-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is sourced from PubChem (CID 133073117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).