(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid

C15H14N2O3 — CID 6995638

IUPAC(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2CCC(=O)N12
InChIInChI=1S/C15H14N2O3/c18-13-6-5-11-14-9(7-12(15(19)20)17(11)13)8-3-1-2-4-10(8)16-14/h1-4,11-12,16H,5-7H2,(H,19,20)/t11-,12-/m1/s1
InChIKeyNVWTUEWEKRBVPS-VXGBXAGGSA-N
MW270.29 g/mol
LogP1.84
Rot. Bonds1

About (5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid

(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid (PubChem CID 6995638) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
PubChem CID6995638
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2CCC(=O)N12
InChIInChI=1S/C15H14N2O3/c18-13-6-5-11-14-9(7-12(15(19)20)17(11)13)8-3-1-2-4-10(8)16-14/h1-4,11-12,16H,5-7H2,(H,19,20)/t11-,12-/m1/s1
InChIKeyNVWTUEWEKRBVPS-VXGBXAGGSA-N
XLogP1.84
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylate
CID 6995637
9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid
CID 3602824
(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 10835860
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid
CID 11188751
1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
CID 18717677
(4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid
CID 101432406
tert-butyl (2S,8S)-5-benzyl-4,6-dioxo-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
CID 15453576
21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid
CID 73254373
2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 146036440
methyl (1S,12S,15S,20R)-20-methyl-14-oxo-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 10429044
(1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid
CID 118375312

Frequently Asked Questions

What is the IUPAC name of (5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid?
The IUPAC name of (5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid (CID 6995638) is (5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid.
What is the SMILES notation for (5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid?
The canonical SMILES for (5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid is O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2CCC(=O)N12.
What is the InChIKey of (5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid?
The InChIKey is NVWTUEWEKRBVPS-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-13-6-5-11-14-9(7-12(15(19)20)17(11)13)8-3-1-2-4-10(8)16-14/h1-4,11-12,16H,5-7H2,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of (5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid?
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid is sourced from PubChem (CID 6995638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).