ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate

C22H23BrN2O4 — CID 58172001

IUPACethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H23BrN2O4/c1-2-28-21(26)20-17(18-13-16(23)10-11-19(18)25-20)9-6-12-24-22(27)29-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,27)
InChIKeyVXWODVLJTJMSBN-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.97
Rot. Bonds8

About ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate

ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate (PubChem CID 58172001) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
PubChem CID58172001
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Nameethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C22H23BrN2O4/c1-2-28-21(26)20-17(18-13-16(23)10-11-19(18)25-20)9-6-12-24-22(27)29-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,27)
InChIKeyVXWODVLJTJMSBN-UHFFFAOYSA-N
XLogP4.97
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate (CID 58172001) is ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
The InChIKey is VXWODVLJTJMSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-2-28-21(26)20-17(18-13-16(23)10-11-19(18)25-20)9-6-12-24-22(27)29-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,27).
What are the key properties of ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate?
ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 58172001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).