4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole

C28H31N5O — CID 20701136

IUPAC4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(C3CCC(N4CCN(c5cc(OC)cc6[nH]ccc56)CC4)CC3)c2c1
InChIInChI=1S/C28H31N5O/c1-29-20-5-8-26-24(15-20)25(18-31-26)19-3-6-21(7-4-19)32-11-13-33(14-12-32)28-17-22(34-2)16-27-23(28)9-10-30-27/h5,8-10,15-19,21,30-31H,3-4,6-7,11-14H2,2H3
InChIKeyIHDTUAFQJIAULD-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.06
Rot. Bonds4

About 4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole

4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole (PubChem CID 20701136) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole.

Molecular Properties

Compound Name4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole
PubChem CID20701136
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(C3CCC(N4CCN(c5cc(OC)cc6[nH]ccc56)CC4)CC3)c2c1
InChIInChI=1S/C28H31N5O/c1-29-20-5-8-26-24(15-20)25(18-31-26)19-3-6-21(7-4-19)32-11-13-33(14-12-32)28-17-22(34-2)16-27-23(28)9-10-30-27/h5,8-10,15-19,21,30-31H,3-4,6-7,11-14H2,2H3
InChIKeyIHDTUAFQJIAULD-UHFFFAOYSA-N
XLogP6.06
TPSA51.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole?
The IUPAC name of 4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole (CID 20701136) is 4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole.
What is the SMILES notation for 4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole?
The canonical SMILES for 4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole is [C-]#[N+]c1ccc2[nH]cc(C3CCC(N4CCN(c5cc(OC)cc6[nH]ccc56)CC4)CC3)c2c1.
What is the InChIKey of 4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole?
The InChIKey is IHDTUAFQJIAULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-29-20-5-8-26-24(15-20)25(18-31-26)19-3-6-21(7-4-19)32-11-13-33(14-12-32)28-17-22(34-2)16-27-23(28)9-10-30-27/h5,8-10,15-19,21,30-31H,3-4,6-7,11-14H2,2H3.
What are the key properties of 4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole?
4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole has a molecular weight of 453.59 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole is sourced from PubChem (CID 20701136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).