3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile

C30H30ClF4N3O2 — CID 122676767

About 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile

3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile (PubChem CID 122676767) has the molecular formula C30H30ClF4N3O2 and a molecular weight of 576.03 g/mol. Its IUPAC name is 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile
• PubChem CID: 122676767
• Molecular Formula: C30H30ClF4N3O2
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.20
• IUPAC Name: 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile
• SMILES: CC(F)(c1ccc2c(c1)CCC1N(C(=O)[C@@H]3CCC(=O)N3CCC#N)CCC21Cc1ccc(Cl)cc1)C(F)(F)F
• InChI: InChI=1S/C30H30ClF4N3O2/c1-28(32,30(33,34)35)21-6-9-23-20(17-21)5-11-25-29(23,18-19-3-7-22(31)8-4-19)13-16-38(25)27(40)24-10-12-26(39)37(24)15-2-14-36/h3-4,6-9,17,24-25H,2,5,10-13,15-16,18H2,1H3/t24-,25?,28?,29?/m0/s1
• InChIKey: QEKCRMVESMLOEM-KJWZKSEYSA-N
• XLogP: 6.02
• TPSA: 64.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?

The IUPAC name of 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile (CID 122676767) is 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?

The canonical SMILES for 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile is CC(F)(c1ccc2c(c1)CCC1N(C(=O)[C@@H]3CCC(=O)N3CCC#N)CCC21Cc1ccc(Cl)cc1)C(F)(F)F.

What is the InChIKey of 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?

The InChIKey is QEKCRMVESMLOEM-KJWZKSEYSA-N. The full InChI is InChI=1S/C30H30ClF4N3O2/c1-28(32,30(33,34)35)21-6-9-23-20(17-21)5-11-25-29(23,18-19-3-7-22(31)8-4-19)13-16-38(25)27(40)24-10-12-26(39)37(24)15-2-14-36/h3-4,6-9,17,24-25H,2,5,10-13,15-16,18H2,1H3/t24-,25?,28?,29?/m0/s1.

What are the key properties of 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile?

3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile has a molecular weight of 576.03 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-oxopyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 122676767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).