ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate

C27H29N3O3 — CID 46192590

IUPACethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate
SMILESCCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCC)ncc21
InChIInChI=1S/C27H29N3O3/c1-3-5-15-30-24-14-10-9-13-20(24)21-17-22(28-18-25(21)30)26(31)29-23(27(32)33-4-2)16-19-11-7-6-8-12-19/h6-14,17-18,23H,3-5,15-16H2,1-2H3,(H,29,31)/t23-/m0/s1
InChIKeyFJXSJGAJHFUTTL-QHCPKHFHSA-N
MW443.55 g/mol
LogP4.89
Rot. Bonds9

About ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate

ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate (PubChem CID 46192590) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate
PubChem CID46192590
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Nameethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate
SMILESCCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCC)ncc21
InChIInChI=1S/C27H29N3O3/c1-3-5-15-30-24-14-10-9-13-20(24)21-17-22(28-18-25(21)30)26(31)29-23(27(32)33-4-2)16-19-11-7-6-8-12-19/h6-14,17-18,23H,3-5,15-16H2,1-2H3,(H,29,31)/t23-/m0/s1
InChIKeyFJXSJGAJHFUTTL-QHCPKHFHSA-N
XLogP4.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate (CID 46192590) is ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate is CCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCC)ncc21.
What is the InChIKey of ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is FJXSJGAJHFUTTL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-5-15-30-24-14-10-9-13-20(24)21-17-22(28-18-25(21)30)26(31)29-23(27(32)33-4-2)16-19-11-7-6-8-12-19/h6-14,17-18,23H,3-5,15-16H2,1-2H3,(H,29,31)/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate?
ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 443.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 46192590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).