methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate

C26H26BrNO3 — CID 22740421

IUPACmethyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate
SMILESCCCCCc1cc(O)c2c3c(C(=O)OC)cccc3n(Cc3cccc(Br)c3)c2c1
InChIInChI=1S/C26H26BrNO3/c1-3-4-5-8-17-14-22-25(23(29)15-17)24-20(26(30)31-2)11-7-12-21(24)28(22)16-18-9-6-10-19(27)13-18/h6-7,9-15,29H,3-5,8,16H2,1-2H3
InChIKeySGGFVLQZMNAKMP-UHFFFAOYSA-N
MW480.40 g/mol
LogP6.83
Rot. Bonds7

About methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate

methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate (PubChem CID 22740421) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate
PubChem CID22740421
Molecular FormulaC26H26BrNO3
Molecular Weight480.40 g/mol
Exact Mass479.11
IUPAC Namemethyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate
SMILESCCCCCc1cc(O)c2c3c(C(=O)OC)cccc3n(Cc3cccc(Br)c3)c2c1
InChIInChI=1S/C26H26BrNO3/c1-3-4-5-8-17-14-22-25(23(29)15-17)24-20(26(30)31-2)11-7-12-21(24)28(22)16-18-9-6-10-19(27)13-18/h6-7,9-15,29H,3-5,8,16H2,1-2H3
InChIKeySGGFVLQZMNAKMP-UHFFFAOYSA-N
XLogP6.83
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-7-pentyl-9-[(3-phenoxyphenyl)methyl]carbazole-4-carboxamide
CID 22740496
methyl 9-[(3-fluorophenyl)methyl]-5-hydroxycarbazole-4-carboxylate
CID 22738295
methyl 7-ethyl-9-[(2-fluorophenyl)methyl]-5-hydroxycarbazole-4-carboxylate
CID 22738994
methyl 7-ethyl-5-hydroxy-9-[(2-phenoxyphenyl)methyl]carbazole-4-carboxylate
CID 22739554
methyl 9-benzyl-6,7-diethyl-5-hydroxycarbazole-4-carboxylate
CID 142148686
7-ethyl-9-[(3-fluorophenyl)methyl]-5-hydroxycarbazole-4-carboxamide
CID 22738776
7-ethyl-5-hydroxy-9-[[3-(trifluoromethyl)phenyl]methyl]carbazole-4-carboxamide
CID 22738225
methyl 5-hydroxy-9-[(2-phenylphenyl)methyl]carbazole-4-carboxylate
CID 22738163
9-[(3-bromophenyl)methyl]carbazole-4-carboxamide
CID 174401032
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
9-benzyl-5-hydroxy-7-methylcarbazole-4-carboxamide
CID 22739371

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate?
The IUPAC name of methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate (CID 22740421) is methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate.
What is the SMILES notation for methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate?
The canonical SMILES for methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate is CCCCCc1cc(O)c2c3c(C(=O)OC)cccc3n(Cc3cccc(Br)c3)c2c1.
What is the InChIKey of methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate?
The InChIKey is SGGFVLQZMNAKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO3/c1-3-4-5-8-17-14-22-25(23(29)15-17)24-20(26(30)31-2)11-7-12-21(24)28(22)16-18-9-6-10-19(27)13-18/h6-7,9-15,29H,3-5,8,16H2,1-2H3.
What are the key properties of methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate?
methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate has a molecular weight of 480.40 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(3-bromophenyl)methyl]-5-hydroxy-7-pentylcarbazole-4-carboxylate is sourced from PubChem (CID 22740421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).