3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

C31H43N5O4 — CID 170260806

IUPAC3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
SMILESCCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccc(OCCCN3CCOCC3)cc2[nH]1
InChIInChI=1S/C31H43N5O4/c1-5-6-8-23(35-30(38)28-20(2)27-25(32-28)18-31(3,4)19-26(27)37)29-33-22-10-9-21(17-24(22)34-29)40-14-7-11-36-12-15-39-16-13-36/h9-10,17,23,32H,5-8,11-16,18-19H2,1-4H3,(H,33,34)(H,35,38)
InChIKeyRRCJRDQLXQFXOP-UHFFFAOYSA-N
MW549.72 g/mol
LogP5.12
Rot. Bonds11

About 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (PubChem CID 170260806) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
PubChem CID170260806
Molecular FormulaC31H43N5O4
Molecular Weight549.72 g/mol
Exact Mass549.33
IUPAC Name3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
SMILESCCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccc(OCCCN3CCOCC3)cc2[nH]1
InChIInChI=1S/C31H43N5O4/c1-5-6-8-23(35-30(38)28-20(2)27-25(32-28)18-31(3,4)19-26(27)37)29-33-22-10-9-21(17-24(22)34-29)40-14-7-11-36-12-15-39-16-13-36/h9-10,17,23,32H,5-8,11-16,18-19H2,1-4H3,(H,33,34)(H,35,38)
InChIKeyRRCJRDQLXQFXOP-UHFFFAOYSA-N
XLogP5.12
TPSA112.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide 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 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The IUPAC name of 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (CID 170260806) is 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccc(OCCCN3CCOCC3)cc2[nH]1.
What is the InChIKey of 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The InChIKey is RRCJRDQLXQFXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-5-6-8-23(35-30(38)28-20(2)27-25(32-28)18-31(3,4)19-26(27)37)29-33-22-10-9-21(17-24(22)34-29)40-14-7-11-36-12-15-39-16-13-36/h9-10,17,23,32H,5-8,11-16,18-19H2,1-4H3,(H,33,34)(H,35,38).
What are the key properties of 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide has a molecular weight of 549.72 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-N-[1-[6-(3-morpholin-4-ylpropoxy)-1H-benzimidazol-2-yl]pentyl]-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 170260806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).