(8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C31H27ClN4O6S — CID 174196996

About (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 174196996) has the molecular formula C31H27ClN4O6S and a molecular weight of 619.10 g/mol. Its IUPAC name is (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 174196996
• Molecular Formula: C31H27ClN4O6S
• Molecular Weight: 619.10 g/mol
• Exact Mass: 618.13
• IUPAC Name: (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: O=C(NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cc(Cl)ccc3[nH]1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2
• InChI: InChI=1S/C31H27ClN4O6S/c32-20-6-7-22-19(11-20)12-21(35-22)15-33-30(39)23-14-31(40-9-10-41-31)17-36(23)28(37)16-34-29(38)18-5-8-27-25(13-18)42-24-3-1-2-4-26(24)43-27/h1-8,11-13,23,35H,9-10,14-17H2,(H,33,39)(H,34,38)/t23-/m0/s1
• InChIKey: DGOUWKIXAMGTAD-QHCPKHFHSA-N
• XLogP: 4.47
• TPSA: 121.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.10
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 174196996) is (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is O=C(NCC(=O)N1CC2(C[C@H]1C(=O)NCc1cc3cc(Cl)ccc3[nH]1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2.

What is the InChIKey of (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is DGOUWKIXAMGTAD-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H27ClN4O6S/c32-20-6-7-22-19(11-20)12-21(35-22)15-33-30(39)23-14-31(40-9-10-41-31)17-36(23)28(37)16-34-29(38)18-5-8-27-25(13-18)42-24-3-1-2-4-26(24)43-27/h1-8,11-13,23,35H,9-10,14-17H2,(H,33,39)(H,34,38)/t23-/m0/s1.

What are the key properties of (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 619.10 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(5-chloro-1H-indol-2-yl)methyl]-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 174196996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).