methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C28H31N5O3 — CID 45162694

IUPACmethyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NCC3CC=CCC3)cnc2n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C28H31N5O3/c1-18(34)32-25-23-14-21(29-15-19-8-4-3-5-9-19)17-31-27(23)33(26(25)28(35)36-2)13-12-20-16-30-24-11-7-6-10-22(20)24/h3-4,6-7,10-11,14,16-17,19,29-30H,5,8-9,12-13,15H2,1-2H3,(H,32,34)
InChIKeyWFBLBXKLXBQRDC-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.27
Rot. Bonds8

About methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45162694) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45162694
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Namemethyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(C)=O)c2cc(NCC3CC=CCC3)cnc2n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C28H31N5O3/c1-18(34)32-25-23-14-21(29-15-19-8-4-3-5-9-19)17-31-27(23)33(26(25)28(35)36-2)13-12-20-16-30-24-11-7-6-10-22(20)24/h3-4,6-7,10-11,14,16-17,19,29-30H,5,8-9,12-13,15H2,1-2H3,(H,32,34)
InChIKeyWFBLBXKLXBQRDC-UHFFFAOYSA-N
XLogP5.27
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45162694) is methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(C)=O)c2cc(NCC3CC=CCC3)cnc2n1CCc1c[nH]c2ccccc12.
What is the InChIKey of methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is WFBLBXKLXBQRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18(34)32-25-23-14-21(29-15-19-8-4-3-5-9-19)17-31-27(23)33(26(25)28(35)36-2)13-12-20-16-30-24-11-7-6-10-22(20)24/h3-4,6-7,10-11,14,16-17,19,29-30H,5,8-9,12-13,15H2,1-2H3,(H,32,34).
What are the key properties of methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-(cyclohex-3-en-1-ylmethylamino)-1-[2-(1H-indol-3-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45162694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).