ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate

C23H23ClN2O4 — CID 58646729

IUPACethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
SMILESCCOC(=O)C[C@@]1(O)Cc2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C23H23ClN2O4/c1-2-30-21(27)13-23(29)12-15-6-4-3-5-14(15)11-20(23)26-22(28)19-10-16-9-17(24)7-8-18(16)25-19/h3-10,20,25,29H,2,11-13H2,1H3,(H,26,28)/t20-,23+/m1/s1
InChIKeyMKSABCLUVVADEO-OFNKIYASSA-N
MW426.90 g/mol
LogP3.40
Rot. Bonds5

About ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate

ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate (PubChem CID 58646729) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
PubChem CID58646729
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Nameethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
SMILESCCOC(=O)C[C@@]1(O)Cc2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C23H23ClN2O4/c1-2-30-21(27)13-23(29)12-15-6-4-3-5-14(15)11-20(23)26-22(28)19-10-16-9-17(24)7-8-18(16)25-19/h3-10,20,25,29H,2,11-13H2,1H3,(H,26,28)/t20-,23+/m1/s1
InChIKeyMKSABCLUVVADEO-OFNKIYASSA-N
XLogP3.40
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate (CID 58646729) is ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate is CCOC(=O)C[C@@]1(O)Cc2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate?
The InChIKey is MKSABCLUVVADEO-OFNKIYASSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-2-30-21(27)13-23(29)12-15-6-4-3-5-14(15)11-20(23)26-22(28)19-10-16-9-17(24)7-8-18(16)25-19/h3-10,20,25,29H,2,11-13H2,1H3,(H,26,28)/t20-,23+/m1/s1.
What are the key properties of ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate?
ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate has a molecular weight of 426.90 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]acetate is sourced from PubChem (CID 58646729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).