N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide

C33H37Cl2N3O2 — CID 42796119

About N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide

N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide (PubChem CID 42796119) has the molecular formula C33H37Cl2N3O2 and a molecular weight of 578.58 g/mol. Its IUPAC name is N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide
• PubChem CID: 42796119
• Molecular Formula: C33H37Cl2N3O2
• Molecular Weight: 578.58 g/mol
• Exact Mass: 577.23
• IUPAC Name: N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide
• SMILES: CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H37Cl2N3O2/c1-5-17-38(32(40)28-15-14-26(34)19-29(28)35)22-31(39)37(21-23-10-12-25(13-11-23)33(2,3)4)18-16-24-20-36-30-9-7-6-8-27(24)30/h6-15,19-20,36H,5,16-18,21-22H2,1-4H3
• InChIKey: KBKUNZVEBADPBU-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide?

The IUPAC name of N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide (CID 42796119) is N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide.

What is the SMILES notation for N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide?

The canonical SMILES for N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide?

The InChIKey is KBKUNZVEBADPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O2/c1-5-17-38(32(40)28-15-14-26(34)19-29(28)35)22-31(39)37(21-23-10-12-25(13-11-23)33(2,3)4)18-16-24-20-36-30-9-7-6-8-27(24)30/h6-15,19-20,36H,5,16-18,21-22H2,1-4H3.

What are the key properties of N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide?

N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide has a molecular weight of 578.58 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dichloro-N-propylbenzamide is sourced from PubChem (CID 42796119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).