5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole

C44H43N3O — CID 143599049

IUPAC5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole
SMILESC=C1/C=C\C=C/Cc2ccccc2N1c1ccc(-c2cc(C(C)(C)C)cc(-n3c4ccccc4c4ncccc43)c2OC(C)(C)C)cc1
InChIInChI=1S/C44H43N3O/c1-30-16-9-8-10-17-32-18-11-13-20-37(32)46(30)34-25-23-31(24-26-34)36-28-33(43(2,3)4)29-40(42(36)48-44(5,6)7)47-38-21-14-12-19-35(38)41-39(47)22-15-27-45-41/h8-16,18-29H,1,17H2,2-7H3/b10-8-,16-9-
InChIKeyIWEMGRYSUZUXPO-PJXURGMRSA-N
MW629.85 g/mol
LogP11.64
Rot. Bonds4

About 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole

5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole (PubChem CID 143599049) has the molecular formula C44H43N3O and a molecular weight of 629.85 g/mol. Its IUPAC name is 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole
PubChem CID143599049
Molecular FormulaC44H43N3O
Molecular Weight629.85 g/mol
Exact Mass629.34
IUPAC Name5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole
SMILESC=C1/C=C\C=C/Cc2ccccc2N1c1ccc(-c2cc(C(C)(C)C)cc(-n3c4ccccc4c4ncccc43)c2OC(C)(C)C)cc1
InChIInChI=1S/C44H43N3O/c1-30-16-9-8-10-17-32-18-11-13-20-37(32)46(30)34-25-23-31(24-26-34)36-28-33(43(2,3)4)29-40(42(36)48-44(5,6)7)47-38-21-14-12-19-35(38)41-39(47)22-15-27-45-41/h8-16,18-29H,1,17H2,2-7H3/b10-8-,16-9-
InChIKeyIWEMGRYSUZUXPO-PJXURGMRSA-N
XLogP11.64
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole with MolForge

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Related Compounds

8-[4-[2-[5-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]cyclohepta-1,4,6-trien-1-yl]propan-2-yl]phenyl]-3,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10,12-hexaene
CID 138740015
N-[4-[4-(N-[(3Z,5Z)-2-methylidene-1-phenyl-7H-1-benzazonin-9-yl]-4-phenylanilino)phenyl]phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 170132462
5-[4-[4-(4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]phenyl]pyrido[3,2-b]indole
CID 147682919
(3Z,5Z)-2-methylidene-1-phenyl-7H-1-benzazonine;19-methyl-15-thia-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
CID 145326964
5-[3-[4-[5-(3-methylpentan-3-yl)-3-phenyl-2-propan-2-yloxyphenyl]phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
CID 70882568
(3Z,5Z)-1-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-methylidene-7H-1-benzazonine
CID 155420462
8-pyrido[3,2-b]indol-5-yl-5-[6-(8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indol-5-yl)-9H-fluoren-1-yl]pyrido[3,2-b]indole
CID 144612460
5-(9,9-dimethyl-7-pyrido[3,2-b]indol-5-ylfluoren-2-yl)pyrido[3,2-b]indole
CID 135131175
5-[4-[4-[(3Z,5Z)-2,7-dihydro-1-benzazonin-1-yl]phenyl]phenyl]-10H-cyclohepta[b]indole
CID 129084472
5-[2,3,4,5-tetrakis(pyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
CID 155141325
5-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-8-pyrido[3,2-b]indol-5-ylpyrido[3,2-b]indole
CID 139496482
5-[(3Z,5Z)-2-ethyl-9-(9-methyl-8,9-dihydropyrido[3,2-b]indol-5-yl)-2,7-dihydro-1-benzoxonin-11-yl]pyrido[3,2-b]indole
CID 163771850

Frequently Asked Questions

What is the IUPAC name of 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole?
The IUPAC name of 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole (CID 143599049) is 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole?
The canonical SMILES for 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole is C=C1/C=C\C=C/Cc2ccccc2N1c1ccc(-c2cc(C(C)(C)C)cc(-n3c4ccccc4c4ncccc43)c2OC(C)(C)C)cc1.
What is the InChIKey of 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole?
The InChIKey is IWEMGRYSUZUXPO-PJXURGMRSA-N. The full InChI is InChI=1S/C44H43N3O/c1-30-16-9-8-10-17-32-18-11-13-20-37(32)46(30)34-25-23-31(24-26-34)36-28-33(43(2,3)4)29-40(42(36)48-44(5,6)7)47-38-21-14-12-19-35(38)41-39(47)22-15-27-45-41/h8-16,18-29H,1,17H2,2-7H3/b10-8-,16-9-.
What are the key properties of 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole?
5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole has a molecular weight of 629.85 g/mol, XLogP of 11.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-tert-butyl-3-[4-[(3Z,5Z)-2-methylidene-7H-1-benzazonin-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]phenyl]pyrido[3,2-b]indole is sourced from PubChem (CID 143599049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).