ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

C27H38BrN3O4 — CID 4918241

IUPACethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC2)n(C2CCCCC2)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C27H38BrN3O4/c1-2-35-27(33)25-23(18-29-10-6-7-11-29)31(19-8-4-3-5-9-19)22-16-21(28)26(32)20(24(22)25)17-30-12-14-34-15-13-30/h16,19,32H,2-15,17-18H2,1H3
InChIKeyFXWRYSSWPBKICC-UHFFFAOYSA-N
MW548.52 g/mol
LogP5.22
Rot. Bonds7

About ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 4918241) has the molecular formula C27H38BrN3O4 and a molecular weight of 548.52 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
PubChem CID4918241
Molecular FormulaC27H38BrN3O4
Molecular Weight548.52 g/mol
Exact Mass547.20
IUPAC Nameethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC2)n(C2CCCCC2)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C27H38BrN3O4/c1-2-35-27(33)25-23(18-29-10-6-7-11-29)31(19-8-4-3-5-9-19)22-16-21(28)26(32)20(24(22)25)17-30-12-14-34-15-13-30/h16,19,32H,2-15,17-18H2,1H3
InChIKeyFXWRYSSWPBKICC-UHFFFAOYSA-N
XLogP5.22
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (CID 4918241) is ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CN2CCCC2)n(C2CCCCC2)c2cc(Br)c(O)c(CN3CCOCC3)c12.
What is the InChIKey of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is FXWRYSSWPBKICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BrN3O4/c1-2-35-27(33)25-23(18-29-10-6-7-11-29)31(19-8-4-3-5-9-19)22-16-21(28)26(32)20(24(22)25)17-30-12-14-34-15-13-30/h16,19,32H,2-15,17-18H2,1H3.
What are the key properties of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 548.52 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 4918241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).