tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate

C31H38N4O3 — CID 44534630

IUPACtert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C2CCN(CCCC34CCCc5cccc(c53)NC4=O)CC2)c2ccncc21
InChIInChI=1S/C31H38N4O3/c1-30(2,3)38-29(37)35-20-24(23-10-15-32-19-26(23)35)21-11-17-34(18-12-21)16-6-14-31-13-5-8-22-7-4-9-25(27(22)31)33-28(31)36/h4,7,9-10,15,19-21H,5-6,8,11-14,16-18H2,1-3H3,(H,33,36)
InChIKeyCYSQEQXYRAKQCD-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.01
Rot. Bonds5

About tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 44534630) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID44534630
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Nametert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C2CCN(CCCC34CCCc5cccc(c53)NC4=O)CC2)c2ccncc21
InChIInChI=1S/C31H38N4O3/c1-30(2,3)38-29(37)35-20-24(23-10-15-32-19-26(23)35)21-11-17-34(18-12-21)16-6-14-31-13-5-8-22-7-4-9-25(27(22)31)33-28(31)36/h4,7,9-10,15,19-21H,5-6,8,11-14,16-18H2,1-3H3,(H,33,36)
InChIKeyCYSQEQXYRAKQCD-UHFFFAOYSA-N
XLogP6.01
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 44534630) is tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(C2CCN(CCCC34CCCc5cccc(c53)NC4=O)CC2)c2ccncc21.
What is the InChIKey of tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is CYSQEQXYRAKQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-30(2,3)38-29(37)35-20-24(23-10-15-32-19-26(23)35)21-11-17-34(18-12-21)16-6-14-31-13-5-8-22-7-4-9-25(27(22)31)33-28(31)36/h4,7,9-10,15,19-21H,5-6,8,11-14,16-18H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[3-(2-oxo-1,3,4,5-tetrahydrobenzo[cd]indol-2a-yl)propyl]piperidin-4-yl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 44534630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).