ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride

C20H29BrClN2O4- — CID 53351000

IUPACethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride
SMILESCCOC(=O)c1c(C)n(CC(O)CN(CC)CC)c2cc(Br)c(OC)cc12.[Cl-]
InChIInChI=1S/C20H29BrN2O4.ClH/c1-6-22(7-2)11-14(24)12-23-13(4)19(20(25)27-8-3)15-9-18(26-5)16(21)10-17(15)23;/h9-10,14,24H,6-8,11-12H2,1-5H3;1H/p-1
InChIKeyDLERNVHFQLFCSH-UHFFFAOYSA-M
MW476.82 g/mol
LogP0.60
Rot. Bonds9

About ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride

ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride (PubChem CID 53351000) has the molecular formula C20H29BrClN2O4- and a molecular weight of 476.82 g/mol. Its IUPAC name is ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride
PubChem CID53351000
Molecular FormulaC20H29BrClN2O4-
Molecular Weight476.82 g/mol
Exact Mass475.10
IUPAC Nameethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride
SMILESCCOC(=O)c1c(C)n(CC(O)CN(CC)CC)c2cc(Br)c(OC)cc12.[Cl-]
InChIInChI=1S/C20H29BrN2O4.ClH/c1-6-22(7-2)11-14(24)12-23-13(4)19(20(25)27-8-3)15-9-18(26-5)16(21)10-17(15)23;/h9-10,14,24H,6-8,11-12H2,1-5H3;1H/p-1
InChIKeyDLERNVHFQLFCSH-UHFFFAOYSA-M
XLogP0.60
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.82
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride?
The IUPAC name of ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride (CID 53351000) is ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride.
What is the SMILES notation for ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride?
The canonical SMILES for ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride is CCOC(=O)c1c(C)n(CC(O)CN(CC)CC)c2cc(Br)c(OC)cc12.[Cl-].
What is the InChIKey of ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride?
The InChIKey is DLERNVHFQLFCSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29BrN2O4.ClH/c1-6-22(7-2)11-14(24)12-23-13(4)19(20(25)27-8-3)15-9-18(26-5)16(21)10-17(15)23;/h9-10,14,24H,6-8,11-12H2,1-5H3;1H/p-1.
What are the key properties of ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride?
ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride has a molecular weight of 476.82 g/mol, XLogP of 0.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-[3-(diethylamino)-2-hydroxypropyl]-5-methoxy-2-methylindole-3-carboxylate chloride is sourced from PubChem (CID 53351000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).