7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid

C33H31F3N4O6 — CID 68939417

IUPAC7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)cccc2c1CCCCN1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C33H31F3N4O6/c34-33(35,36)27-19-21(31(41)39-14-16-46-17-15-39)7-9-23(27)24-5-3-6-25-26(30(32(42)43)37-29(24)25)4-1-2-12-38-13-11-20-18-22(40(44)45)8-10-28(20)38/h3,5-10,18-19,37H,1-2,4,11-17H2,(H,42,43)
InChIKeyVKBMRBUJIINORD-UHFFFAOYSA-N
MW636.63 g/mol
LogP6.32
Rot. Bonds9

About 7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid

7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid (PubChem CID 68939417) has the molecular formula C33H31F3N4O6 and a molecular weight of 636.63 g/mol. Its IUPAC name is 7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid
PubChem CID68939417
Molecular FormulaC33H31F3N4O6
Molecular Weight636.63 g/mol
Exact Mass636.22
IUPAC Name7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)cccc2c1CCCCN1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C33H31F3N4O6/c34-33(35,36)27-19-21(31(41)39-14-16-46-17-15-39)7-9-23(27)24-5-3-6-25-26(30(32(42)43)37-29(24)25)4-1-2-12-38-13-11-20-18-22(40(44)45)8-10-28(20)38/h3,5-10,18-19,37H,1-2,4,11-17H2,(H,42,43)
InChIKeyVKBMRBUJIINORD-UHFFFAOYSA-N
XLogP6.32
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.63
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid (CID 68939417) is 7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)cccc2c1CCCCN1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid?
The InChIKey is VKBMRBUJIINORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O6/c34-33(35,36)27-19-21(31(41)39-14-16-46-17-15-39)7-9-23(27)24-5-3-6-25-26(30(32(42)43)37-29(24)25)4-1-2-12-38-13-11-20-18-22(40(44)45)8-10-28(20)38/h3,5-10,18-19,37H,1-2,4,11-17H2,(H,42,43).
What are the key properties of 7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid?
7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid has a molecular weight of 636.63 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]-3-[4-(5-nitro-2,3-dihydroindol-1-yl)butyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68939417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).