About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate (PubChem CID 59276939) has the molecular formula C30H30Cl2N4O6S
and a molecular weight of 645.57 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate |
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| PubChem CID | 59276939 |
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| Molecular Formula | C30H30Cl2N4O6S |
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| Molecular Weight | 645.57 g/mol |
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| Exact Mass | 644.13 |
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| IUPAC Name | tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate |
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| SMILES | CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cc(C(=O)N3CCOCC3)ccn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1 |
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| InChI | InChI=1S/C30H30Cl2N4O6S/c1-30(2,3)42-28(37)19-36(43(39,40)25-17-22(31)16-23(32)18-25)24-4-5-26-20(14-24)7-9-35(26)27-15-21(6-8-33-27)29(38)34-10-12-41-13-11-34/h4-9,14-18H,10-13,19H2,1-3H3 |
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| InChIKey | IJJYPXOZRMAOQX-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 111.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 645.57 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate (CID 59276939) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cc(C(=O)N3CCOCC3)ccn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate?
The InChIKey is IJJYPXOZRMAOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O6S/c1-30(2,3)42-28(37)19-36(43(39,40)25-17-22(31)16-23(32)18-25)24-4-5-26-20(14-24)7-9-35(26)27-15-21(6-8-33-27)29(38)34-10-12-41-13-11-34/h4-9,14-18H,10-13,19H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate has a molecular weight of 645.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[4-(morpholine-4-carbonyl)-2-pyridinyl]indol-5-yl]amino]acetate is sourced from PubChem (CID 59276939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).