3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid

C30H36N4O5 — CID 110075084

IUPAC3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)c2c1
InChIInChI=1S/C30H36N4O5/c1-20-8-9-24-22(18-20)23(26(33-24)28(36)37)19-34-15-11-30(12-16-34)10-4-5-13-31-27(35)21-6-2-3-7-25(21)39-17-14-32-29(30)38/h2-3,6-9,18,33H,4-5,10-17,19H2,1H3,(H,31,35)(H,32,38)(H,36,37)
InChIKeyZWRBKINTBFSZQV-UHFFFAOYSA-N
MW532.64 g/mol
LogP3.87
Rot. Bonds3

About 3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid

3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid (PubChem CID 110075084) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid
PubChem CID110075084
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)c2c1
InChIInChI=1S/C30H36N4O5/c1-20-8-9-24-22(18-20)23(26(33-24)28(36)37)19-34-15-11-30(12-16-34)10-4-5-13-31-27(35)21-6-2-3-7-25(21)39-17-14-32-29(30)38/h2-3,6-9,18,33H,4-5,10-17,19H2,1H3,(H,31,35)(H,32,38)(H,36,37)
InChIKeyZWRBKINTBFSZQV-UHFFFAOYSA-N
XLogP3.87
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid (CID 110075084) is 3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid is Cc1ccc2[nH]c(C(=O)O)c(CN3CCC4(CCCCNC(=O)c5ccccc5OCCNC4=O)CC3)c2c1.
What is the InChIKey of 3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid?
The InChIKey is ZWRBKINTBFSZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-20-8-9-24-22(18-20)23(26(33-24)28(36)37)19-34-15-11-30(12-16-34)10-4-5-13-31-27(35)21-6-2-3-7-25(21)39-17-14-32-29(30)38/h2-3,6-9,18,33H,4-5,10-17,19H2,1H3,(H,31,35)(H,32,38)(H,36,37).
What are the key properties of 3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid?
3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid has a molecular weight of 532.64 g/mol, XLogP of 3.87, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,13-dioxospiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-1'-yl)methyl]-5-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 110075084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).