3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C30H29N5O2 — CID 118190938

IUPAC3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6occc6c5=O)cc4)CC3)c2c1
InChIInChI=1S/C30H29N5O2/c31-20-22-4-9-28-27(19-22)23(21-32-28)3-1-2-12-33-14-16-34(17-15-33)24-5-7-25(8-6-24)35-13-10-29-26(30(35)36)11-18-37-29/h4-11,13,18-19,21,32H,1-3,12,14-17H2
InChIKeyRLGFCRXXEKJBKA-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.08
Rot. Bonds7

About 3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 118190938) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID118190938
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6occc6c5=O)cc4)CC3)c2c1
InChIInChI=1S/C30H29N5O2/c31-20-22-4-9-28-27(19-22)23(21-32-28)3-1-2-12-33-14-16-34(17-15-33)24-5-7-25(8-6-24)35-13-10-29-26(30(35)36)11-18-37-29/h4-11,13,18-19,21,32H,1-3,12,14-17H2
InChIKeyRLGFCRXXEKJBKA-UHFFFAOYSA-N
XLogP5.08
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 118190938) is 3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6occc6c5=O)cc4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is RLGFCRXXEKJBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c31-20-22-4-9-28-27(19-22)23(21-32-28)3-1-2-12-33-14-16-34(17-15-33)24-5-7-25(8-6-24)35-13-10-29-26(30(35)36)11-18-37-29/h4-11,13,18-19,21,32H,1-3,12,14-17H2.
What are the key properties of 3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 491.60 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(4-oxofuro[3,2-c]pyridin-5-yl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118190938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).