4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole

C29H19ClN4 — CID 138617984

IUPAC4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole
SMILESCc1nc(Cl)c2c(n1)[nH]c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12
InChIInChI=1S/C29H19ClN4/c1-17-31-28(30)27-23-16-18(11-13-24(23)33-29(27)32-17)19-12-14-26-22(15-19)21-9-5-6-10-25(21)34(26)20-7-3-2-4-8-20/h2-16H,1H3,(H,31,32,33)
InChIKeyJNJPAVYKGNUARU-UHFFFAOYSA-N
MW458.95 g/mol
LogP7.84
Rot. Bonds2

About 4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole

4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole (PubChem CID 138617984) has the molecular formula C29H19ClN4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole
PubChem CID138617984
Molecular FormulaC29H19ClN4
Molecular Weight458.95 g/mol
Exact Mass458.13
IUPAC Name4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole
SMILESCc1nc(Cl)c2c(n1)[nH]c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12
InChIInChI=1S/C29H19ClN4/c1-17-31-28(30)27-23-16-18(11-13-24(23)33-29(27)32-17)19-12-14-26-22(15-19)21-9-5-6-10-25(21)34(26)20-7-3-2-4-8-20/h2-16H,1H3,(H,31,32,33)
InChIKeyJNJPAVYKGNUARU-UHFFFAOYSA-N
XLogP7.84
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9-phenylcarbazol-3-yl)-6-[4-(9-phenylcarbazol-3-yl)phenyl]-9H-carbazole
CID 59307187
10-[4-(9-phenylcarbazol-3-yl)naphthalen-1-yl]-7H-benzo[c]carbazole
CID 150701377
(Z)-but-2-ene;3-(9H-carbazol-3-yl)-9-phenylcarbazole
CID 145055834
3-(4-chlorophenyl)-9-phenylcarbazole
CID 59365524
9-[6-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-chloropyrimidin-4-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632889
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-[9-(3-chloroquinoxalin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118492932
3-[4-[9-[4-(4-methylphenyl)phenyl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 121287007
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole?
The IUPAC name of 4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole (CID 138617984) is 4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole.
What is the SMILES notation for 4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole?
The canonical SMILES for 4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole is Cc1nc(Cl)c2c(n1)[nH]c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12.
What is the InChIKey of 4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole?
The InChIKey is JNJPAVYKGNUARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN4/c1-17-31-28(30)27-23-16-18(11-13-24(23)33-29(27)32-17)19-12-14-26-22(15-19)21-9-5-6-10-25(21)34(26)20-7-3-2-4-8-20/h2-16H,1H3,(H,31,32,33).
What are the key properties of 4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole?
4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole has a molecular weight of 458.95 g/mol, XLogP of 7.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(9-phenylcarbazol-3-yl)-9H-pyrimido[4,5-b]indole is sourced from PubChem (CID 138617984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).