N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

C25H33N5O2 — CID 171347198

About N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (PubChem CID 171347198) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
• PubChem CID: 171347198
• Molecular Formula: C25H33N5O2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.26
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
• SMILES: Cc1c(C(=O)N[C@@H](CCCN(C)C)c2nc3ccccc3[nH]2)[nH]c2c1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C25H33N5O2/c1-15-21-19(13-25(2,3)14-20(21)31)26-22(15)24(32)29-18(11-8-12-30(4)5)23-27-16-9-6-7-10-17(16)28-23/h6-7,9-10,18,26H,8,11-14H2,1-5H3,(H,27,28)(H,29,32)/t18-/m0/s1
• InChIKey: STYDGJVEXVSSDR-SFHVURJKSA-N
• XLogP: 4.17
• TPSA: 93.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (CID 171347198) is N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is Cc1c(C(=O)N[C@@H](CCCN(C)C)c2nc3ccccc3[nH]2)[nH]c2c1C(=O)CC(C)(C)C2.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?

The InChIKey is STYDGJVEXVSSDR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-15-21-19(13-25(2,3)14-20(21)31)26-22(15)24(32)29-18(11-8-12-30(4)5)23-27-16-9-6-7-10-17(16)28-23/h6-7,9-10,18,26H,8,11-14H2,1-5H3,(H,27,28)(H,29,32)/t18-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-4-(dimethylamino)butyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 171347198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).