7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid

C37H34N4O8 — CID 171666096

IUPAC7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid
SMILESC[C@H](OC(=O)c1ccc(CN2C(=O)C3C=CC=C[C@@]3(O)C2=O)cc1)c1cccc2c(-c3ccc(CN4CCOCC4)nc3)c(C(=O)O)[nH]c12
InChIInChI=1S/C37H34N4O8/c1-22(49-35(45)24-10-8-23(9-11-24)20-41-33(42)29-7-2-3-14-37(29,47)36(41)46)27-5-4-6-28-30(32(34(43)44)39-31(27)28)25-12-13-26(38-19-25)21-40-15-17-48-18-16-40/h2-14,19,22,29,39,47H,15-18,20-21H2,1H3,(H,43,44)/t22-,29?,37-/m0/s1
InChIKeyBLRPZXZXKJTVPB-RNFSQHSWSA-N
MW662.70 g/mol
LogP4.02
Rot. Bonds9

About 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid

7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid (PubChem CID 171666096) has the molecular formula C37H34N4O8 and a molecular weight of 662.70 g/mol. Its IUPAC name is 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid
PubChem CID171666096
Molecular FormulaC37H34N4O8
Molecular Weight662.70 g/mol
Exact Mass662.24
IUPAC Name7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid
SMILESC[C@H](OC(=O)c1ccc(CN2C(=O)C3C=CC=C[C@@]3(O)C2=O)cc1)c1cccc2c(-c3ccc(CN4CCOCC4)nc3)c(C(=O)O)[nH]c12
InChIInChI=1S/C37H34N4O8/c1-22(49-35(45)24-10-8-23(9-11-24)20-41-33(42)29-7-2-3-14-37(29,47)36(41)46)27-5-4-6-28-30(32(34(43)44)39-31(27)28)25-12-13-26(38-19-25)21-40-15-17-48-18-16-40/h2-14,19,22,29,39,47H,15-18,20-21H2,1H3,(H,43,44)/t22-,29?,37-/m0/s1
InChIKeyBLRPZXZXKJTVPB-RNFSQHSWSA-N
XLogP4.02
TPSA162.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.70
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid (CID 171666096) is 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid is C[C@H](OC(=O)c1ccc(CN2C(=O)C3C=CC=C[C@@]3(O)C2=O)cc1)c1cccc2c(-c3ccc(CN4CCOCC4)nc3)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid?
The InChIKey is BLRPZXZXKJTVPB-RNFSQHSWSA-N. The full InChI is InChI=1S/C37H34N4O8/c1-22(49-35(45)24-10-8-23(9-11-24)20-41-33(42)29-7-2-3-14-37(29,47)36(41)46)27-5-4-6-28-30(32(34(43)44)39-31(27)28)25-12-13-26(38-19-25)21-40-15-17-48-18-16-40/h2-14,19,22,29,39,47H,15-18,20-21H2,1H3,(H,43,44)/t22-,29?,37-/m0/s1.
What are the key properties of 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid has a molecular weight of 662.70 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[4-[[(7aS)-7a-hydroxy-1,3-dioxo-3aH-isoindol-2-yl]methyl]benzoyl]oxyethyl]-3-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171666096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).