2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

C23H25N3O8 — CID 66548862

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
SMILESCn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H17N3O.C6H8O7/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-5,9-11H,6-8H2,1H3,(H,18,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-;/m1./s1
InChIKeyVFICNDYBPQCHDD-RFVHGSKJSA-N
MW471.47 g/mol
LogP1.64
Rot. Bonds7

About 2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone (PubChem CID 66548862) has the molecular formula C23H25N3O8 and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
PubChem CID66548862
Molecular FormulaC23H25N3O8
Molecular Weight471.47 g/mol
Exact Mass471.16
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
SMILESCn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H17N3O.C6H8O7/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-5,9-11H,6-8H2,1H3,(H,18,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-;/m1./s1
InChIKeyVFICNDYBPQCHDD-RFVHGSKJSA-N
XLogP1.64
TPSA182.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-but-2-enedioic acid;(1-methylindol-3-yl)-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
CID 162323456
but-2-enedioic acid;(1-prop-2-enylindol-3-yl)-(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
CID 67758827
2,3-dihydro-1H-inden-2-yl-(1-methylindol-3-yl)methanone
CID 106892551
indolizin-3-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
CID 18985227
(5R)-N-[[2-(trifluoromethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100661129
(E)-but-2-enedioic acid;3,4-dihydro-2H-quinolin-1-yl(4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanone
CID 18985205
(5S)-N-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100661264
[(1R)-cyclohex-3-en-1-yl]-(1-methylindol-3-yl)methanone
CID 95654424
N-[2-(benzimidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide;molecular hydrogen;hydrochloride
CID 157052291
(5S)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100660418
2-(1-methylindole-3-carbonyl)cyclopentane-1-carboxylic acid
CID 114391841
(6R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97453913

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone (CID 66548862) is 2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone is Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The InChIKey is VFICNDYBPQCHDD-RFVHGSKJSA-N. The full InChI is InChI=1S/C17H17N3O.C6H8O7/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-5,9-11H,6-8H2,1H3,(H,18,19);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-;/m1./s1.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone has a molecular weight of 471.47 g/mol, XLogP of 1.64, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 66548862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).