tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate

C31H32N4O4 — CID 10864309

IUPACtert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate
SMILESCn1cc(C2=C(c3cn(C4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C31H32N4O4/c1-31(2,3)39-30(38)34-15-13-19(14-16-34)35-18-23(21-10-6-8-12-25(21)35)27-26(28(36)32-29(27)37)22-17-33(4)24-11-7-5-9-20(22)24/h5-12,17-19H,13-16H2,1-4H3,(H,32,36,37)
InChIKeyFZXZDHDSQPECTD-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate (PubChem CID 10864309) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate
PubChem CID10864309
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Nametert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate
SMILESCn1cc(C2=C(c3cn(C4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C31H32N4O4/c1-31(2,3)39-30(38)34-15-13-19(14-16-34)35-18-23(21-10-6-8-12-25(21)35)27-26(28(36)32-29(27)37)22-17-33(4)24-11-7-5-9-20(22)24/h5-12,17-19H,13-16H2,1-4H3,(H,32,36,37)
InChIKeyFZXZDHDSQPECTD-UHFFFAOYSA-N
XLogP5.27
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate (CID 10864309) is tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate is Cn1cc(C2=C(c3cn(C4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate?
The InChIKey is FZXZDHDSQPECTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-31(2,3)39-30(38)34-15-13-19(14-16-34)35-18-23(21-10-6-8-12-25(21)35)27-26(28(36)32-29(27)37)22-17-33(4)24-11-7-5-9-20(22)24/h5-12,17-19H,13-16H2,1-4H3,(H,32,36,37).
What are the key properties of tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10864309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).