sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate

C26H26N3NaO3 — CID 46193002

IUPACsodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1)C(=O)[O-].[Na+]
InChIInChI=1S/C26H27N3O3.Na/c1-17(2)24(26(31)32)28-25(30)21-15-20-19-12-6-7-13-22(19)29(23(20)16-27-21)14-8-11-18-9-4-3-5-10-18;/h3-7,9-10,12-13,15-17,24H,8,11,14H2,1-2H3,(H,28,30)(H,31,32);/q;+1/p-1/t24-;/m0./s1
InChIKeyCFFRHIPLJNJCCC-JIDHJSLPSA-M
MW451.50 g/mol
LogP0.33
Rot. Bonds8

About sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate

sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate (PubChem CID 46193002) has the molecular formula C26H26N3NaO3 and a molecular weight of 451.50 g/mol. Its IUPAC name is sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namesodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate
PubChem CID46193002
Molecular FormulaC26H26N3NaO3
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Namesodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1)C(=O)[O-].[Na+]
InChIInChI=1S/C26H27N3O3.Na/c1-17(2)24(26(31)32)28-25(30)21-15-20-19-12-6-7-13-22(19)29(23(20)16-27-21)14-8-11-18-9-4-3-5-10-18;/h3-7,9-10,12-13,15-17,24H,8,11,14H2,1-2H3,(H,28,30)(H,31,32);/q;+1/p-1/t24-;/m0./s1
InChIKeyCFFRHIPLJNJCCC-JIDHJSLPSA-M
XLogP0.33
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(4-fluorophenyl)methyl]-N-hydroxypyrido[3,4-b]indole-3-carboxamide
CID 3013459
N',N'-diethyl-N-methyl-N-[9-(3-phenylpropyl)pyrido[3,4-b]indol-3-yl]ethane-1,2-diamine
CID 174683904
9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 46704091
(9-pentylpyrido[3,4-b]indol-3-yl)-piperidin-1-ylmethanone
CID 56651698
butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 23112865
(2S)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 8015997
(2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate
CID 7393317
2-ethyl-N-[1-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]butanamide
CID 16969046
3-[4-[3-(3-bromocarbazol-9-yl)propyl]phenyl]-2-ethoxypropanoic acid
CID 18411728
3-methyl-2-[2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoylamino]butanoic acid
CID 4839071
9-(2-phenylethyl)pyrido[3,4-b]indole
CID 162417840
4-methyl-N-[1-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16967208

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate?
The IUPAC name of sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate (CID 46193002) is sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate.
What is the SMILES notation for sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate?
The canonical SMILES for sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate is CC(C)[C@H](NC(=O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate?
The InChIKey is CFFRHIPLJNJCCC-JIDHJSLPSA-M. The full InChI is InChI=1S/C26H27N3O3.Na/c1-17(2)24(26(31)32)28-25(30)21-15-20-19-12-6-7-13-22(19)29(23(20)16-27-21)14-8-11-18-9-4-3-5-10-18;/h3-7,9-10,12-13,15-17,24H,8,11,14H2,1-2H3,(H,28,30)(H,31,32);/q;+1/p-1/t24-;/m0./s1.
What are the key properties of sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate?
sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate has a molecular weight of 451.50 g/mol, XLogP of 0.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-3-methyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 46193002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).