N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide

C23H25F7N2O3S — CID 134433978

About N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide

N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide (PubChem CID 134433978) has the molecular formula C23H25F7N2O3S and a molecular weight of 542.52 g/mol. Its IUPAC name is N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide
• PubChem CID: 134433978
• Molecular Formula: C23H25F7N2O3S
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide
• SMILES: CC(=O)N=S1(=O)CCC(C(=O)N2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@H]32)CC1
• InChI: InChI=1S/C23H25F7N2O3S/c1-13(33)31-36(35)10-7-14(8-11-36)20(34)32-9-6-18-17-4-3-16(12-15(17)2-5-19(18)32)21(24,22(25,26)27)23(28,29)30/h3-4,12,14,18-19H,2,5-11H2,1H3/t14?,18-,19+,36?/m0/s1
• InChIKey: WRLIULPTEBCJEW-JNEBHTSMSA-N
• XLogP: 5.03
• TPSA: 66.81 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide?

The IUPAC name of N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide (CID 134433978) is N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide.

What is the SMILES notation for N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide?

The canonical SMILES for N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide is CC(=O)N=S1(=O)CCC(C(=O)N2CC[C@H]3c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@H]32)CC1.

What is the InChIKey of N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide?

The InChIKey is WRLIULPTEBCJEW-JNEBHTSMSA-N. The full InChI is InChI=1S/C23H25F7N2O3S/c1-13(33)31-36(35)10-7-14(8-11-36)20(34)32-9-6-18-17-4-3-16(12-15(17)2-5-19(18)32)21(24,22(25,26)27)23(28,29)30/h3-4,12,14,18-19H,2,5-11H2,1H3/t14?,18-,19+,36?/m0/s1.

What are the key properties of N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide?

N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide has a molecular weight of 542.52 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3aR,9bS)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carbonyl]-1-oxothian-1-ylidene]acetamide is sourced from PubChem (CID 134433978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).