1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

C34H37N5O3 — CID 161218298

About 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide

1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (PubChem CID 161218298) has the molecular formula C34H37N5O3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• PubChem CID: 161218298
• Molecular Formula: C34H37N5O3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.29
• IUPAC Name: 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide
• SMILES: CCN(CC)CC1(COc2ccc3[nH]c(C4=CC(NC(=O)c5cnn(Cc6ccccc6)c5)=CCC4=O)cc3c2)CC1
• InChI: InChI=1S/C34H37N5O3/c1-3-38(4-2)22-34(14-15-34)23-42-28-11-12-30-25(16-28)17-31(37-30)29-18-27(10-13-32(29)40)36-33(41)26-19-35-39(21-26)20-24-8-6-5-7-9-24/h5-12,16-19,21,37H,3-4,13-15,20,22-23H2,1-2H3,(H,36,41)
• InChIKey: UXDYZHKGIAUPTB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 92.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide (CID 161218298) is 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is CCN(CC)CC1(COc2ccc3[nH]c(C4=CC(NC(=O)c5cnn(Cc6ccccc6)c5)=CCC4=O)cc3c2)CC1.

What is the InChIKey of 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

The InChIKey is UXDYZHKGIAUPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O3/c1-3-38(4-2)22-34(14-15-34)23-42-28-11-12-30-25(16-28)17-31(37-30)29-18-27(10-13-32(29)40)36-33(41)26-19-35-39(21-26)20-24-8-6-5-7-9-24/h5-12,16-19,21,37H,3-4,13-15,20,22-23H2,1-2H3,(H,36,41).

What are the key properties of 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide?

1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide has a molecular weight of 563.70 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[5-[5-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-1H-indol-2-yl]-4-oxocyclohexa-1,5-dien-1-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 161218298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).