ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide

C34H36BrN3O3 — CID 46193142

IUPACethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide
SMILESCCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCC)[n+](Cc3ccccc3)cc21.[Br-]
InChIInChI=1S/C34H35N3O3.BrH/c1-3-5-20-37-30-19-13-12-18-27(30)28-22-31(36(24-32(28)37)23-26-16-10-7-11-17-26)33(38)35-29(34(39)40-4-2)21-25-14-8-6-9-15-25;/h6-19,22,24,29H,3-5,20-21,23H2,1-2H3;1H/t29-;/m0./s1
InChIKeyCYTNOZVBQBCBGW-JMAPEOGHSA-N
MW614.58 g/mol
LogP2.84
Rot. Bonds11

About ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide

ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide (PubChem CID 46193142) has the molecular formula C34H36BrN3O3 and a molecular weight of 614.58 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide
PubChem CID46193142
Molecular FormulaC34H36BrN3O3
Molecular Weight614.58 g/mol
Exact Mass613.19
IUPAC Nameethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide
SMILESCCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCC)[n+](Cc3ccccc3)cc21.[Br-]
InChIInChI=1S/C34H35N3O3.BrH/c1-3-5-20-37-30-19-13-12-18-27(30)28-22-31(36(24-32(28)37)23-26-16-10-7-11-17-26)33(38)35-29(34(39)40-4-2)21-25-14-8-6-9-15-25;/h6-19,22,24,29H,3-5,20-21,23H2,1-2H3;1H/t29-;/m0./s1
InChIKeyCYTNOZVBQBCBGW-JMAPEOGHSA-N
XLogP2.84
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.58
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide?
The IUPAC name of ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide (CID 46193142) is ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide.
What is the SMILES notation for ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide?
The canonical SMILES for ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide is CCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCC)[n+](Cc3ccccc3)cc21.[Br-].
What is the InChIKey of ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide?
The InChIKey is CYTNOZVBQBCBGW-JMAPEOGHSA-N. The full InChI is InChI=1S/C34H35N3O3.BrH/c1-3-5-20-37-30-19-13-12-18-27(30)28-22-31(36(24-32(28)37)23-26-16-10-7-11-17-26)33(38)35-29(34(39)40-4-2)21-25-14-8-6-9-15-25;/h6-19,22,24,29H,3-5,20-21,23H2,1-2H3;1H/t29-;/m0./s1.
What are the key properties of ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide?
ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide has a molecular weight of 614.58 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-benzyl-9-butylpyrido[3,4-b]indol-2-ium-3-carbonyl)amino]-3-phenylpropanoate bromide is sourced from PubChem (CID 46193142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).