tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate

C29H30Cl2N4O5S — CID 59277353

IUPACtert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cc(N3CCOCC3)ccn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H30Cl2N4O5S/c1-29(2,3)40-28(36)19-35(41(37,38)25-16-21(30)15-22(31)17-25)24-4-5-26-20(14-24)7-9-34(26)27-18-23(6-8-32-27)33-10-12-39-13-11-33/h4-9,14-18H,10-13,19H2,1-3H3
InChIKeyPOAHRKHCLPUPSN-UHFFFAOYSA-N
MW617.56 g/mol
LogP5.71
Rot. Bonds7

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate (PubChem CID 59277353) has the molecular formula C29H30Cl2N4O5S and a molecular weight of 617.56 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate
PubChem CID59277353
Molecular FormulaC29H30Cl2N4O5S
Molecular Weight617.56 g/mol
Exact Mass616.13
IUPAC Nametert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cc(N3CCOCC3)ccn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H30Cl2N4O5S/c1-29(2,3)40-28(36)19-35(41(37,38)25-16-21(30)15-22(31)17-25)24-4-5-26-20(14-24)7-9-34(26)27-18-23(6-8-32-27)33-10-12-39-13-11-33/h4-9,14-18H,10-13,19H2,1-3H3
InChIKeyPOAHRKHCLPUPSN-UHFFFAOYSA-N
XLogP5.71
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate (CID 59277353) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate is CC(C)(C)OC(=O)CN(c1ccc2c(ccn2-c2cc(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-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate?
The InChIKey is POAHRKHCLPUPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O5S/c1-29(2,3)40-28(36)19-35(41(37,38)25-16-21(30)15-22(31)17-25)24-4-5-26-20(14-24)7-9-34(26)27-18-23(6-8-32-27)33-10-12-39-13-11-33/h4-9,14-18H,10-13,19H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate?
tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate has a molecular weight of 617.56 g/mol, XLogP of 5.71, 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-morpholin-4-yl-2-pyridinyl)indol-5-yl]amino]acetate is sourced from PubChem (CID 59277353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).