sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate

C22H23N2NaO2 — CID 140518361

IUPACsodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate
SMILESO=C([O-])Cn1c2c(c3ccccc31)CN(CCCc1ccccc1)CC2.[Na+]
InChIInChI=1S/C22H24N2O2.Na/c25-22(26)16-24-20-11-5-4-10-18(20)19-15-23(14-12-21(19)24)13-6-9-17-7-2-1-3-8-17;/h1-5,7-8,10-11H,6,9,12-16H2,(H,25,26);/q;+1/p-1
InChIKeyGZJPDRMQUMFPTR-UHFFFAOYSA-M
MW370.43 g/mol
LogP-0.61
Rot. Bonds6

About sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate

sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate (PubChem CID 140518361) has the molecular formula C22H23N2NaO2 and a molecular weight of 370.43 g/mol. Its IUPAC name is sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate.

Molecular Properties

Compound Namesodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate
PubChem CID140518361
Molecular FormulaC22H23N2NaO2
Molecular Weight370.43 g/mol
Exact Mass370.17
IUPAC Namesodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate
SMILESO=C([O-])Cn1c2c(c3ccccc31)CN(CCCc1ccccc1)CC2.[Na+]
InChIInChI=1S/C22H24N2O2.Na/c25-22(26)16-24-20-11-5-4-10-18(20)19-15-23(14-12-21(19)24)13-6-9-17-7-2-1-3-8-17;/h1-5,7-8,10-11H,6,9,12-16H2,(H,25,26);/q;+1/p-1
InChIKeyGZJPDRMQUMFPTR-UHFFFAOYSA-M
XLogP-0.61
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610221
2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141304369
8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 70843060
5-[2-(6-methyl-3-pyridinyl)ethyl]-2-pentyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141242882
2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11501456
5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 130233349
2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
CID 86767494
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722
4-[[2-[2-(2-aminoethoxy)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-N-hydroxybenzamide
CID 164771737
1-[2-[8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethyl]imidazolidin-2-one
CID 70260624
9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 66587884
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate?
The IUPAC name of sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate (CID 140518361) is sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate.
What is the SMILES notation for sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate?
The canonical SMILES for sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate is O=C([O-])Cn1c2c(c3ccccc31)CN(CCCc1ccccc1)CC2.[Na+].
What is the InChIKey of sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate?
The InChIKey is GZJPDRMQUMFPTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N2O2.Na/c25-22(26)16-24-20-11-5-4-10-18(20)19-15-23(14-12-21(19)24)13-6-9-17-7-2-1-3-8-17;/h1-5,7-8,10-11H,6,9,12-16H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate?
sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate has a molecular weight of 370.43 g/mol, XLogP of -0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(3-phenylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetate is sourced from PubChem (CID 140518361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).