2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine

C43H36N4 — CID 163823835

IUPAC2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine
SMILESCC/C=C\c1c(N)c2cc(-c3ccccc3C)ccc2n1-c1cccc(-n2c3ccc(-c4ccccc4C)cc3c3ncccc32)c1
InChIInChI=1S/C43H36N4/c1-4-5-18-40-42(44)36-25-30(34-16-8-6-12-28(34)2)20-22-38(36)46(40)32-14-10-15-33(27-32)47-39-23-21-31(35-17-9-7-13-29(35)3)26-37(39)43-41(47)19-11-24-45-43/h5-27H,4,44H2,1-3H3/b18-5-
InChIKeyNXSKGKULCPLJME-DVZOWYKESA-N
MW608.79 g/mol
LogP11.08
Rot. Bonds6

About 2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine

2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine (PubChem CID 163823835) has the molecular formula C43H36N4 and a molecular weight of 608.79 g/mol. Its IUPAC name is 2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine.

Molecular Properties

Compound Name2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine
PubChem CID163823835
Molecular FormulaC43H36N4
Molecular Weight608.79 g/mol
Exact Mass608.29
IUPAC Name2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine
SMILESCC/C=C\c1c(N)c2cc(-c3ccccc3C)ccc2n1-c1cccc(-n2c3ccc(-c4ccccc4C)cc3c3ncccc32)c1
InChIInChI=1S/C43H36N4/c1-4-5-18-40-42(44)36-25-30(34-16-8-6-12-28(34)2)20-22-38(36)46(40)32-14-10-15-33(27-32)47-39-23-21-31(35-17-9-7-13-29(35)3)26-37(39)43-41(47)19-11-24-45-43/h5-27H,4,44H2,1-3H3/b18-5-
InChIKeyNXSKGKULCPLJME-DVZOWYKESA-N
XLogP11.08
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Z)-prop-1-enyl]-5-(2-pyridin-2-ylphenyl)-1-[3-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine
CID 144837100
5-[3-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole;ethene
CID 144612501
5-phenyl-8-(9-phenylcarbazol-1-yl)pyrido[3,2-b]indole
CID 129221488
8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole
CID 88886611
8-[2-(1,2-dihydropyridin-6-yl)phenyl]-5-[3-[8-[2-(1,2-dihydropyridin-6-yl)phenyl]pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indole
CID 118945751
8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole
CID 166718852
8-butan-2-yl-5-[3-methyl-4-(2-methyl-4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]pyrido[3,2-b]indole
CID 58947239
8-[9-[3-(3,5-dipyridin-2-ylphenyl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole
CID 129221984
8-bromo-5-[3-(8-bromopyrido[3,2-b]indol-5-yl)phenyl]pyrido[3,2-b]indole
CID 118000291
8-(2-phenylphenyl)-5-[6-[8-(2-phenylphenyl)pyrido[3,2-b]indol-5-yl]-9H-fluoren-3-yl]pyrido[3,2-b]indole
CID 163641051
5-(9-methylcarbazol-3-yl)-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole
CID 58370085
8-(9-phenylcarbazol-2-yl)-5-(3-phenylphenyl)pyrido[3,2-b]indole;8-(9-phenylcarbazol-2-yl)-5-(4-phenylphenyl)pyrido[3,2-b]indole;5-(3-phenylphenyl)-8-[9-(4-phenylphenyl)carbazol-2-yl]pyrido[3,2-b]indole
CID 161395661

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine?
The IUPAC name of 2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine (CID 163823835) is 2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine.
What is the SMILES notation for 2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine?
The canonical SMILES for 2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine is CC/C=C\c1c(N)c2cc(-c3ccccc3C)ccc2n1-c1cccc(-n2c3ccc(-c4ccccc4C)cc3c3ncccc32)c1.
What is the InChIKey of 2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine?
The InChIKey is NXSKGKULCPLJME-DVZOWYKESA-N. The full InChI is InChI=1S/C43H36N4/c1-4-5-18-40-42(44)36-25-30(34-16-8-6-12-28(34)2)20-22-38(36)46(40)32-14-10-15-33(27-32)47-39-23-21-31(35-17-9-7-13-29(35)3)26-37(39)43-41(47)19-11-24-45-43/h5-27H,4,44H2,1-3H3/b18-5-.
What are the key properties of 2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine?
2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine has a molecular weight of 608.79 g/mol, XLogP of 11.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-1-enyl]-5-(2-methylphenyl)-1-[3-[8-(2-methylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]indol-3-amine is sourced from PubChem (CID 163823835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).