N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide

C30H39Cl2N3O2 — CID 83280447

About N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide

N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide (PubChem CID 83280447) has the molecular formula C30H39Cl2N3O2 and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide
• PubChem CID: 83280447
• Molecular Formula: C30H39Cl2N3O2
• Molecular Weight: 544.57 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide
• SMILES: CCCCC(CC)C(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(C)C
• InChI: InChI=1S/C30H39Cl2N3O2/c1-5-7-10-23(6-2)30(37)35(21(3)4)20-29(36)34(19-22-13-14-26(31)27(32)17-22)16-15-24-18-33-28-12-9-8-11-25(24)28/h8-9,11-14,17-18,21,23,33H,5-7,10,15-16,19-20H2,1-4H3
• InChIKey: LONBIQJIHGDSMJ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide?

The IUPAC name of N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide (CID 83280447) is N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide.

What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide?

The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide is CCCCC(CC)C(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(C)C.

What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide?

The InChIKey is LONBIQJIHGDSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39Cl2N3O2/c1-5-7-10-23(6-2)30(37)35(21(3)4)20-29(36)34(19-22-13-14-26(31)27(32)17-22)16-15-24-18-33-28-12-9-8-11-25(24)28/h8-9,11-14,17-18,21,23,33H,5-7,10,15-16,19-20H2,1-4H3.

What are the key properties of N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide?

N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide has a molecular weight of 544.57 g/mol, XLogP of 7.50, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-ethyl-N-propan-2-ylhexanamide is sourced from PubChem (CID 83280447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).