2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol

C19H22Cl2N2O4 — CID 40549721

IUPAC2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NC[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIInChI=1S/C19H22Cl2N2O4/c20-12-1-3-17-15(5-12)16-6-13(21)2-4-18(16)23(17)8-14(27)7-22-19(9-24,10-25)11-26/h1-6,14,22,24-27H,7-11H2/t14-/m0/s1
InChIKeyGETQKLUOZMYHGE-AWEZNQCLSA-N
MW413.30 g/mol
LogP1.77
Rot. Bonds8

About 2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol

2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 40549721) has the molecular formula C19H22Cl2N2O4 and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID40549721
Molecular FormulaC19H22Cl2N2O4
Molecular Weight413.30 g/mol
Exact Mass412.10
IUPAC Name2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NC[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
InChIInChI=1S/C19H22Cl2N2O4/c20-12-1-3-17-15(5-12)16-6-13(21)2-4-18(16)23(17)8-14(27)7-22-19(9-24,10-25)11-26/h1-6,14,22,24-27H,7-11H2/t14-/m0/s1
InChIKeyGETQKLUOZMYHGE-AWEZNQCLSA-N
XLogP1.77
TPSA97.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol (CID 40549721) is 2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NC[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21.
What is the InChIKey of 2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is GETQKLUOZMYHGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4/c20-12-1-3-17-15(5-12)16-6-13(21)2-4-18(16)23(17)8-14(27)7-22-19(9-24,10-25)11-26/h1-6,14,22,24-27H,7-11H2/t14-/m0/s1.
What are the key properties of 2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 413.30 g/mol, XLogP of 1.77, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 40549721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).