ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate

C25H35N5O5S — CID 11649267

About ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 11649267) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 11649267
• Molecular Formula: C25H35N5O5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.24
• IUPAC Name: ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)CC1
• InChI: InChI=1S/C25H35N5O5S/c1-4-35-24(32)28-12-10-27(11-13-28)15-18-6-5-9-30(18)36(33,34)19-7-8-21-20(14-19)22(31)23-26-16-25(2,3)17-29(21)23/h7-8,14,18H,4-6,9-13,15-17H2,1-3H3/t18-/m0/s1
• InChIKey: MMCBEGURJNMZGO-SFHVURJKSA-N
• XLogP: 2.05
• TPSA: 102.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate (CID 11649267) is ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)CC1.

What is the InChIKey of ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate?

The InChIKey is MMCBEGURJNMZGO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-4-35-24(32)28-12-10-27(11-13-28)15-18-6-5-9-30(18)36(33,34)19-7-8-21-20(14-19)22(31)23-26-16-25(2,3)17-29(21)23/h7-8,14,18H,4-6,9-13,15-17H2,1-3H3/t18-/m0/s1.

What are the key properties of ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate?

ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2S)-1-[(3,3-dimethyl-10-oxo-2,4-dihydropyrimido[1,2-a]indol-8-yl)sulfonyl]pyrrolidin-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11649267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).