2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

C18H22N2O5 — CID 112719792

IUPAC2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCCOC(=O)N1CCc2c(c3cc(C(=O)O)ccc3n2CCCO)C1
InChIInChI=1S/C18H22N2O5/c1-2-25-18(24)19-8-6-16-14(11-19)13-10-12(17(22)23)4-5-15(13)20(16)7-3-9-21/h4-5,10,21H,2-3,6-9,11H2,1H3,(H,22,23)
InChIKeyDKUCBDVTMKYXKY-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.24
Rot. Bonds5

About 2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid

2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (PubChem CID 112719792) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
PubChem CID112719792
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
SMILESCCOC(=O)N1CCc2c(c3cc(C(=O)O)ccc3n2CCCO)C1
InChIInChI=1S/C18H22N2O5/c1-2-25-18(24)19-8-6-16-14(11-19)13-10-12(17(22)23)4-5-15(13)20(16)7-3-9-21/h4-5,10,21H,2-3,6-9,11H2,1H3,(H,22,23)
InChIKeyDKUCBDVTMKYXKY-UHFFFAOYSA-N
XLogP2.24
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 112719794
5-(2-aminoethyl)-2-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 83946538
9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946769
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
1-(3-hydroxypropyl)-2-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 83944307
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 25019455
1-(2-hydroxyethyl)-3-(3-hydroxypropyl)-2-methylindole-5-carboxylic acid
CID 83944682
8-methyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 70843060
2-[8-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688844
2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11717557
4-ethyl-2,3-dihydro-1H-cyclopenta[b]indole-7-carboxylic acid
CID 83946840

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid (CID 112719792) is 2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is CCOC(=O)N1CCc2c(c3cc(C(=O)O)ccc3n2CCCO)C1.
What is the InChIKey of 2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
The InChIKey is DKUCBDVTMKYXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-2-25-18(24)19-8-6-16-14(11-19)13-10-12(17(22)23)4-5-15(13)20(16)7-3-9-21/h4-5,10,21H,2-3,6-9,11H2,1H3,(H,22,23).
What are the key properties of 2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid?
2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 112719792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).