benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid

C45H35BrN4O4 — CID 157302089

IUPACbenzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESBrCc1ccccc1.O=C(O)c1cc2c(cn1)[nH]c1ccccc12.O=C(OCc1ccccc1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C26H20N2O2.C12H8N2O2.C7H7Br/c29-26(30-18-20-11-5-2-6-12-20)23-15-22-21-13-7-8-14-24(21)28(25(22)16-27-23)17-19-9-3-1-4-10-19;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;8-6-7-4-2-1-3-5-7/h1-16H,17-18H2;1-6,14H,(H,15,16);1-5H,6H2
InChIKeyBCAGPNNYIPZOQA-UHFFFAOYSA-N
MW775.70 g/mol
LogP10.59
Rot. Bonds7

About benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid

benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 157302089) has the molecular formula C45H35BrN4O4 and a molecular weight of 775.70 g/mol. Its IUPAC name is benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Namebenzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID157302089
Molecular FormulaC45H35BrN4O4
Molecular Weight775.70 g/mol
Exact Mass774.18
IUPAC Namebenzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESBrCc1ccccc1.O=C(O)c1cc2c(cn1)[nH]c1ccccc12.O=C(OCc1ccccc1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C26H20N2O2.C12H8N2O2.C7H7Br/c29-26(30-18-20-11-5-2-6-12-20)23-15-22-21-13-7-8-14-24(21)28(25(22)16-27-23)17-19-9-3-1-4-10-19;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;8-6-7-4-2-1-3-5-7/h1-16H,17-18H2;1-6,14H,(H,15,16);1-5H,6H2
InChIKeyBCAGPNNYIPZOQA-UHFFFAOYSA-N
XLogP10.59
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.70
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 11639750
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 23112865
ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122187130
ethyl 9-(pyridin-2-ylmethyl)pyrido[3,4-b]indole-3-carboxylate
CID 122187131
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
benzyl 9H-pyridazino[3,4-b]indole-3-carboxylate
CID 10266957
(9-benzylpyrido[3,4-b]indol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 72721233
propan-2-yl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 10467488
9-[(4-fluorophenyl)methyl]-N-hydroxypyrido[3,4-b]indole-3-carboxamide
CID 3013459
methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 18412208
9-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrido[3,4-b]indole-3-carboxamide
CID 3013467

Frequently Asked Questions

What is the IUPAC name of benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 157302089) is benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid is BrCc1ccccc1.O=C(O)c1cc2c(cn1)[nH]c1ccccc12.O=C(OCc1ccccc1)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1.
What is the InChIKey of benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is BCAGPNNYIPZOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2.C12H8N2O2.C7H7Br/c29-26(30-18-20-11-5-2-6-12-20)23-15-22-21-13-7-8-14-24(21)28(25(22)16-27-23)17-19-9-3-1-4-10-19;15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10;8-6-7-4-2-1-3-5-7/h1-16H,17-18H2;1-6,14H,(H,15,16);1-5H,6H2.
What are the key properties of benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid?
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 775.70 g/mol, XLogP of 10.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 157302089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).