[(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C35H31Cl2NO5 — CID 122197317

IUPAC[(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OC[C@@H]1C[C@H](Cl)C[C@H](c3cccc4ccccc34)O1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H31Cl2NO5/c1-21-30(31-18-26(41-2)14-15-32(31)38(21)35(40)23-10-12-24(36)13-11-23)19-34(39)42-20-27-16-25(37)17-33(43-27)29-9-5-7-22-6-3-4-8-28(22)29/h3-15,18,25,27,33H,16-17,19-20H2,1-2H3/t25-,27-,33+/m0/s1
InChIKeyJKXGMFYYODHUJX-TZTHSTJISA-N
MW616.54 g/mol
LogP8.07
Rot. Bonds7

About [(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

[(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 122197317) has the molecular formula C35H31Cl2NO5 and a molecular weight of 616.54 g/mol. Its IUPAC name is [(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Name[(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID122197317
Molecular FormulaC35H31Cl2NO5
Molecular Weight616.54 g/mol
Exact Mass615.16
IUPAC Name[(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OC[C@@H]1C[C@H](Cl)C[C@H](c3cccc4ccccc34)O1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H31Cl2NO5/c1-21-30(31-18-26(41-2)14-15-32(31)38(21)35(40)23-10-12-24(36)13-11-23)19-34(39)42-20-27-16-25(37)17-33(43-27)29-9-5-7-22-6-3-4-8-28(22)29/h3-15,18,25,27,33H,16-17,19-20H2,1-2H3/t25-,27-,33+/m0/s1
InChIKeyJKXGMFYYODHUJX-TZTHSTJISA-N
XLogP8.07
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of [(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 122197317) is [(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for [(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for [(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OC[C@@H]1C[C@H](Cl)C[C@H](c3cccc4ccccc34)O1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is JKXGMFYYODHUJX-TZTHSTJISA-N. The full InChI is InChI=1S/C35H31Cl2NO5/c1-21-30(31-18-26(41-2)14-15-32(31)38(21)35(40)23-10-12-24(36)13-11-23)19-34(39)42-20-27-16-25(37)17-33(43-27)29-9-5-7-22-6-3-4-8-28(22)29/h3-15,18,25,27,33H,16-17,19-20H2,1-2H3/t25-,27-,33+/m0/s1.
What are the key properties of [(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
[(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 616.54 g/mol, XLogP of 8.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-4-chloro-6-naphthalen-1-yloxan-2-yl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 122197317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).