9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole

C40H22N4O2 — CID 59147068

IUPAC9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole
SMILESc1ccc2c(c1)c1ccncc1n2-c1ccc2oc3ccc4c5cc(-n6c7ccccc7c7cccnc76)ccc5oc4c3c2c1
InChIInChI=1S/C40H22N4O2/c1-3-9-32-25(6-1)27-17-19-41-22-34(27)43(32)23-11-15-36-31(21-23)38-37(45-36)16-13-28-30-20-24(12-14-35(30)46-39(28)38)44-33-10-4-2-7-26(33)29-8-5-18-42-40(29)44/h1-22H
InChIKeyXJKBPEHRFFIJHV-UHFFFAOYSA-N
MW590.64 g/mol
LogP10.47
Rot. Bonds2

About 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole

9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole (PubChem CID 59147068) has the molecular formula C40H22N4O2 and a molecular weight of 590.64 g/mol. Its IUPAC name is 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole
PubChem CID59147068
Molecular FormulaC40H22N4O2
Molecular Weight590.64 g/mol
Exact Mass590.17
IUPAC Name9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole
SMILESc1ccc2c(c1)c1ccncc1n2-c1ccc2oc3ccc4c5cc(-n6c7ccccc7c7cccnc76)ccc5oc4c3c2c1
InChIInChI=1S/C40H22N4O2/c1-3-9-32-25(6-1)27-17-19-41-22-34(27)43(32)23-11-15-36-31(21-23)38-37(45-36)16-13-28-30-20-24(12-14-35(30)46-39(28)38)44-33-10-4-2-7-26(33)29-8-5-18-42-40(29)44/h1-22H
InChIKeyXJKBPEHRFFIJHV-UHFFFAOYSA-N
XLogP10.47
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole?
The IUPAC name of 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole (CID 59147068) is 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole.
What is the SMILES notation for 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole?
The canonical SMILES for 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole is c1ccc2c(c1)c1ccncc1n2-c1ccc2oc3ccc4c5cc(-n6c7ccccc7c7cccnc76)ccc5oc4c3c2c1.
What is the InChIKey of 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole?
The InChIKey is XJKBPEHRFFIJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O2/c1-3-9-32-25(6-1)27-17-19-41-22-34(27)43(32)23-11-15-36-31(21-23)38-37(45-36)16-13-28-30-20-24(12-14-35(30)46-39(28)38)44-33-10-4-2-7-26(33)29-8-5-18-42-40(29)44/h1-22H.
What are the key properties of 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole?
9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole has a molecular weight of 590.64 g/mol, XLogP of 10.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-pyrido[3,4-b]indol-9-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl)pyrido[2,3-b]indole is sourced from PubChem (CID 59147068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).