ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate

C32H31N3O3 — CID 46192730

IUPACethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1
InChIInChI=1S/C32H31N3O3/c1-2-38-32(37)28(20-24-14-7-4-8-15-24)34-31(36)27-21-26-25-17-9-10-18-29(25)35(30(26)22-33-27)19-11-16-23-12-5-3-6-13-23/h3-10,12-15,17-18,21-22,28H,2,11,16,19-20H2,1H3,(H,34,36)/t28-/m0/s1
InChIKeyNTZVPRQUJWYXMO-NDEPHWFRSA-N
MW505.62 g/mol
LogP5.73
Rot. Bonds10

About ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate

ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate (PubChem CID 46192730) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate
PubChem CID46192730
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Nameethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1
InChIInChI=1S/C32H31N3O3/c1-2-38-32(37)28(20-24-14-7-4-8-15-24)34-31(36)27-21-26-25-17-9-10-18-29(25)35(30(26)22-33-27)19-11-16-23-12-5-3-6-13-23/h3-10,12-15,17-18,21-22,28H,2,11,16,19-20H2,1H3,(H,34,36)/t28-/m0/s1
InChIKeyNTZVPRQUJWYXMO-NDEPHWFRSA-N
XLogP5.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate (CID 46192730) is ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1.
What is the InChIKey of ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate?
The InChIKey is NTZVPRQUJWYXMO-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-2-38-32(37)28(20-24-14-7-4-8-15-24)34-31(36)27-21-26-25-17-9-10-18-29(25)35(30(26)22-33-27)19-11-16-23-12-5-3-6-13-23/h3-10,12-15,17-18,21-22,28H,2,11,16,19-20H2,1H3,(H,34,36)/t28-/m0/s1.
What are the key properties of ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate?
ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate has a molecular weight of 505.62 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 46192730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).