2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid

C48H50N8O7 — CID 157301208

IUPAC2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC[C@@H]2C(=O)N2CCc3ccccc32)ccc1-c1cn[nH]c1.COc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1-c1cn[nH]c1.c1ccc2c(c1)CCN2
InChIInChI=1S/C24H24N4O3.C16H17N3O4.C8H9N/c1-31-22-13-17(8-9-19(22)18-14-25-26-15-18)23(29)27-11-4-7-21(27)24(30)28-12-10-16-5-2-3-6-20(16)28;1-23-14-7-10(4-5-12(14)11-8-17-18-9-11)15(20)19-6-2-3-13(19)16(21)22;1-2-4-8-7(3-1)5-6-9-8/h2-3,5-6,8-9,13-15,21H,4,7,10-12H2,1H3,(H,25,26);4-5,7-9,13H,2-3,6H2,1H3,(H,17,18)(H,21,22);1-4,9H,5-6H2/t21-;13-;/m11./s1
InChIKeyBBXOFJZBLGFDNP-OAIHHNINSA-N
MW850.98 g/mol
LogP6.71
Rot. Bonds8

About 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid

2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 157301208) has the molecular formula C48H50N8O7 and a molecular weight of 850.98 g/mol. Its IUPAC name is 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID157301208
Molecular FormulaC48H50N8O7
Molecular Weight850.98 g/mol
Exact Mass850.38
IUPAC Name2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC[C@@H]2C(=O)N2CCc3ccccc32)ccc1-c1cn[nH]c1.COc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1-c1cn[nH]c1.c1ccc2c(c1)CCN2
InChIInChI=1S/C24H24N4O3.C16H17N3O4.C8H9N/c1-31-22-13-17(8-9-19(22)18-14-25-26-15-18)23(29)27-11-4-7-21(27)24(30)28-12-10-16-5-2-3-6-20(16)28;1-23-14-7-10(4-5-12(14)11-8-17-18-9-11)15(20)19-6-2-3-13(19)16(21)22;1-2-4-8-7(3-1)5-6-9-8/h2-3,5-6,8-9,13-15,21H,4,7,10-12H2,1H3,(H,25,26);4-5,7-9,13H,2-3,6H2,1H3,(H,17,18)(H,21,22);1-4,9H,5-6H2/t21-;13-;/m11./s1
InChIKeyBBXOFJZBLGFDNP-OAIHHNINSA-N
XLogP6.71
TPSA186.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.98
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid (CID 157301208) is 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2CCC[C@@H]2C(=O)N2CCc3ccccc32)ccc1-c1cn[nH]c1.COc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1-c1cn[nH]c1.c1ccc2c(c1)CCN2.
What is the InChIKey of 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BBXOFJZBLGFDNP-OAIHHNINSA-N. The full InChI is InChI=1S/C24H24N4O3.C16H17N3O4.C8H9N/c1-31-22-13-17(8-9-19(22)18-14-25-26-15-18)23(29)27-11-4-7-21(27)24(30)28-12-10-16-5-2-3-6-20(16)28;1-23-14-7-10(4-5-12(14)11-8-17-18-9-11)15(20)19-6-2-3-13(19)16(21)22;1-2-4-8-7(3-1)5-6-9-8/h2-3,5-6,8-9,13-15,21H,4,7,10-12H2,1H3,(H,25,26);4-5,7-9,13H,2-3,6H2,1H3,(H,17,18)(H,21,22);1-4,9H,5-6H2/t21-;13-;/m11./s1.
What are the key properties of 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid?
2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 850.98 g/mol, XLogP of 6.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-indole;2,3-dihydroindol-1-yl-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]methanone;(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157301208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).