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

C23H21N3O5 — CID 10835860

IUPAC(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
SMILESO=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C1=O)OCc1ccccc1
InChIInChI=1S/C23H21N3O5/c27-21-17(25-23(30)31-12-13-6-2-1-3-7-13)11-18-20-15(10-19(22(28)29)26(18)21)14-8-4-5-9-16(14)24-20/h1-9,17-19,24H,10-12H2,(H,25,30)(H,28,29)/t17-,18+,19-/m1/s1
InChIKeyDYMLKQUGZUMYOI-CEXWTWQISA-N
MW419.44 g/mol
LogP2.75
Rot. Bonds4

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

(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid (PubChem CID 10835860) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
PubChem CID10835860
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
SMILESO=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C1=O)OCc1ccccc1
InChIInChI=1S/C23H21N3O5/c27-21-17(25-23(30)31-12-13-6-2-1-3-7-13)11-18-20-15(10-19(22(28)29)26(18)21)14-8-4-5-9-16(14)24-20/h1-9,17-19,24H,10-12H2,(H,25,30)(H,28,29)/t17-,18+,19-/m1/s1
InChIKeyDYMLKQUGZUMYOI-CEXWTWQISA-N
XLogP2.75
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R,5R,11bS)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-2-yl]carbamate
CID 11548270
2-trimethylsilylethyl (3S)-3-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoate
CID 102021983
methyl (2R,5R,8S)-4-acetyl-5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-6-oxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-8-carboxylate
CID 71482879
methyl (2S)-2-[[(2R,5R,11bS)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
CID 11629126
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
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
benzyl N-[(3S,6S,7aR)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541361
benzyl N-[(3R,6R,7aS)-3-carbamoyl-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 44541218
(4S,7S,12bS)-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,8,12b-hexahydro-[1,3]thiazepino[2,3-a]isoquinoline-7-carboxylic acid
CID 21308094
benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
CID 46878653
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid
CID 70453484

Frequently Asked Questions

What is the IUPAC name of (2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid?
The IUPAC name of (2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid (CID 10835860) is (2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid.
What is the SMILES notation for (2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid?
The canonical SMILES for (2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid is O=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C1=O)OCc1ccccc1.
What is the InChIKey of (2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid?
The InChIKey is DYMLKQUGZUMYOI-CEXWTWQISA-N. The full InChI is InChI=1S/C23H21N3O5/c27-21-17(25-23(30)31-12-13-6-2-1-3-7-13)11-18-20-15(10-19(22(28)29)26(18)21)14-8-4-5-9-16(14)24-20/h1-9,17-19,24H,10-12H2,(H,25,30)(H,28,29)/t17-,18+,19-/m1/s1.
What are the key properties of (2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid?
(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid is sourced from PubChem (CID 10835860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).