9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium

C41H27N4O2+ — CID 163644770

IUPAC9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium
SMILESC[N+]1(C2=Cc3c(oc4ccc5c6cc(-n7c8ccccc8c8cccnc87)ccc6oc5c34)CC2)c2ccccc2-c2cccnc21
InChIInChI=1S/C41H27N4O2/c1-45(34-13-5-3-9-27(34)30-11-7-21-43-41(30)45)25-15-18-36-32(23-25)38-37(46-36)19-16-28-31-22-24(14-17-35(31)47-39(28)38)44-33-12-4-2-8-26(33)29-10-6-20-42-40(29)44/h2-14,16-17,19-23H,15,18H2,1H3/q+1
InChIKeyIHQWRCDSMQGDOO-UHFFFAOYSA-N
MW607.69 g/mol
LogP10.46
Rot. Bonds2

About 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium

9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium (PubChem CID 163644770) has the molecular formula C41H27N4O2+ and a molecular weight of 607.69 g/mol. Its IUPAC name is 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium.

Molecular Properties

Compound Name9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium
PubChem CID163644770
Molecular FormulaC41H27N4O2+
Molecular Weight607.69 g/mol
Exact Mass607.21
IUPAC Name9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium
SMILESC[N+]1(C2=Cc3c(oc4ccc5c6cc(-n7c8ccccc8c8cccnc87)ccc6oc5c34)CC2)c2ccccc2-c2cccnc21
InChIInChI=1S/C41H27N4O2/c1-45(34-13-5-3-9-27(34)30-11-7-21-43-41(30)45)25-15-18-36-32(23-25)38-37(46-36)19-16-28-31-22-24(14-17-35(31)47-39(28)38)44-33-12-4-2-8-26(33)29-10-6-20-42-40(29)44/h2-14,16-17,19-23H,15,18H2,1H3/q+1
InChIKeyIHQWRCDSMQGDOO-UHFFFAOYSA-N
XLogP10.46
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium?
The IUPAC name of 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium (CID 163644770) is 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium.
What is the SMILES notation for 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium?
The canonical SMILES for 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium is C[N+]1(C2=Cc3c(oc4ccc5c6cc(-n7c8ccccc8c8cccnc87)ccc6oc5c34)CC2)c2ccccc2-c2cccnc21.
What is the InChIKey of 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium?
The InChIKey is IHQWRCDSMQGDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N4O2/c1-45(34-13-5-3-9-27(34)30-11-7-21-43-41(30)45)25-15-18-36-32(23-25)38-37(46-36)19-16-28-31-22-24(14-17-35(31)47-39(28)38)44-33-12-4-2-8-26(33)29-10-6-20-42-40(29)44/h2-14,16-17,19-23H,15,18H2,1H3/q+1.
What are the key properties of 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium?
9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium has a molecular weight of 607.69 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-9-(16-pyrido[2,3-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,11,14(19),15,17-octaen-5-yl)pyrido[2,3-b]indol-9-ium is sourced from PubChem (CID 163644770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).