methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

C35H28F3N5O8 — CID 100990081

About methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 100990081) has the molecular formula C35H28F3N5O8 and a molecular weight of 703.63 g/mol. Its IUPAC name is methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
• PubChem CID: 100990081
• Molecular Formula: C35H28F3N5O8
• Molecular Weight: 703.63 g/mol
• Exact Mass: 703.19
• IUPAC Name: methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
• SMILES: COC(=O)c1c(C(F)(F)F)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6c(OC)c(OC)c(OC)cc6[nH]5)ccc4[nH]1)C3=CC2=O
• InChI: InChI=1S/C35H28F3N5O8/c1-48-23-10-19-17(28(49-2)29(23)50-3)9-20(41-19)31(45)39-16-5-6-18-14(7-16)8-21(40-18)32(46)43-13-15-12-34(15)24(43)11-22(44)27-26(34)25(33(47)51-4)30(42-27)35(36,37)38/h5-11,15,40-42H,12-13H2,1-4H3,(H,39,45)/t15-,34+/m1/s1
• InChIKey: KFDUGCPWNJCKTD-PYALWDDYSA-N
• XLogP: 5.55
• TPSA: 167.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.63
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

The IUPAC name of methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 100990081) is methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

What is the SMILES notation for methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

The canonical SMILES for methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6c(OC)c(OC)c(OC)cc6[nH]5)ccc4[nH]1)C3=CC2=O.

What is the InChIKey of methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

The InChIKey is KFDUGCPWNJCKTD-PYALWDDYSA-N. The full InChI is InChI=1S/C35H28F3N5O8/c1-48-23-10-19-17(28(49-2)29(23)50-3)9-20(41-19)31(45)39-16-5-6-18-14(7-16)8-21(40-18)32(46)43-13-15-12-34(15)24(43)11-22(44)27-26(34)25(33(47)51-4)30(42-27)35(36,37)38/h5-11,15,40-42H,12-13H2,1-4H3,(H,39,45)/t15-,34+/m1/s1.

What are the key properties of methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate has a molecular weight of 703.63 g/mol, XLogP of 5.55, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12S)-7-oxo-4-(trifluoromethyl)-10-[5-[(4,5,6-trimethoxy-1H-indole-2-carbonyl)amino]-1H-indole-2-carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is sourced from PubChem (CID 100990081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).