2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine

C38H29N6+ — CID 140690619

IUPAC2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine
SMILESC[N+]1=CCc2c(-c3ccc4c(n3)N(c3cccc(-n5c6ccccc6c6cccnc65)n3)c3ccccc3CC4)cccc21
InChIInChI=1S/C38H29N6/c1-42-24-22-29-27(11-6-15-33(29)42)31-21-20-26-19-18-25-9-2-4-13-32(25)43(37(26)40-31)35-16-7-17-36(41-35)44-34-14-5-3-10-28(34)30-12-8-23-39-38(30)44/h2-17,20-21,23-24H,18-19,22H2,1H3/q+1
InChIKeyHJKRLGBPIAJSLU-UHFFFAOYSA-N
MW569.69 g/mol
LogP8.10
Rot. Bonds3

About 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine

2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine (PubChem CID 140690619) has the molecular formula C38H29N6+ and a molecular weight of 569.69 g/mol. Its IUPAC name is 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine.

Molecular Properties

Compound Name2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine
PubChem CID140690619
Molecular FormulaC38H29N6+
Molecular Weight569.69 g/mol
Exact Mass569.24
IUPAC Name2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine
SMILESC[N+]1=CCc2c(-c3ccc4c(n3)N(c3cccc(-n5c6ccccc6c6cccnc65)n3)c3ccccc3CC4)cccc21
InChIInChI=1S/C38H29N6/c1-42-24-22-29-27(11-6-15-33(29)42)31-21-20-26-19-18-25-9-2-4-13-32(25)43(37(26)40-31)35-16-7-17-36(41-35)44-34-14-5-3-10-28(34)30-12-8-23-39-38(30)44/h2-17,20-21,23-24H,18-19,22H2,1H3/q+1
InChIKeyHJKRLGBPIAJSLU-UHFFFAOYSA-N
XLogP8.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine with MolForge

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Related Compounds

2-[9-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)carbazol-2-yl]phenol
CID 164823525
11-(9-pyridin-2-ylcarbazol-2-yl)-2-(triazol-2-yl)-5,6-dihydrobenzo[b][1]benzazepine
CID 140683788
2-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-4-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)benzimidazol-2-yl]phenol
CID 167388193
platinum;2-[9-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]phenol
CID 164823524
11-pyridin-2-yl-5,6-dihydrobenzo[b][1]benzazepine
CID 132545002
9-(2-bromophenyl)pyrido[2,3-b]indole
CID 170774308
phenyl-[2-(2-quinolin-8-yl-5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)furo[3,2-d][1,3]oxazol-6-yl]methanethiolate;rhodium
CID 162457843
6-(5-naphthalen-1-yl-2-pyridinyl)-9-phenylpyrido[2,3-b]indole
CID 118403794
platinum;2-[9-(3-pyrido[2,3-b]indol-9-ylbenzene-2-id-1-yl)pyrido[2,3-b]indol-2-yl]phenol
CID 164823577
11-[6-[3-(5,6-dihydropyrido[2,3-b][1]benzazepin-11-yl)benzene-2-id-1-yl]oxy-2-pyridinyl]-5,6-dihydropyrido[2,3-b][1]benzazepine;platinum
CID 154599686
9-[2-(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)phenyl]pyrido[2,3-b]indole
CID 176634730
4-(9-phenyl-4-pyrido[2,3-b]indol-9-ylpyrido[3,2-h]quinazolin-2-yl)-1,3-benzoxazole
CID 164779902

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine?
The IUPAC name of 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine (CID 140690619) is 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine.
What is the SMILES notation for 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine?
The canonical SMILES for 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine is C[N+]1=CCc2c(-c3ccc4c(n3)N(c3cccc(-n5c6ccccc6c6cccnc65)n3)c3ccccc3CC4)cccc21.
What is the InChIKey of 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine?
The InChIKey is HJKRLGBPIAJSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N6/c1-42-24-22-29-27(11-6-15-33(29)42)31-21-20-26-19-18-25-9-2-4-13-32(25)43(37(26)40-31)35-16-7-17-36(41-35)44-34-14-5-3-10-28(34)30-12-8-23-39-38(30)44/h2-17,20-21,23-24H,18-19,22H2,1H3/q+1.
What are the key properties of 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine?
2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine has a molecular weight of 569.69 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3H-indol-1-ium-4-yl)-11-(6-pyrido[2,3-b]indol-9-yl-2-pyridinyl)-5,6-dihydropyrido[2,3-b][1]benzazepine is sourced from PubChem (CID 140690619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).