3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole

C27H31N5O — CID 141464770

IUPAC3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
SMILESCOc1ccccc1-c1cnc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C27H31N5O/c1-33-26-12-5-3-10-24(26)22-19-29-27(30-20-22)32-16-14-31(15-17-32)13-7-6-8-21-18-28-25-11-4-2-9-23(21)25/h2-5,9-12,18-20,28H,6-8,13-17H2,1H3
InChIKeyDSGKQSBDZPXRKQ-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.78
Rot. Bonds8

About 3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole

3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole (PubChem CID 141464770) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
PubChem CID141464770
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
SMILESCOc1ccccc1-c1cnc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C27H31N5O/c1-33-26-12-5-3-10-24(26)22-19-29-27(30-20-22)32-16-14-31(15-17-32)13-7-6-8-21-18-28-25-11-4-2-9-23(21)25/h2-5,9-12,18-20,28H,6-8,13-17H2,1H3
InChIKeyDSGKQSBDZPXRKQ-UHFFFAOYSA-N
XLogP4.78
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
CID 141464768
ethane;3-[3-[4-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-1-yl]propyl]-1H-indole
CID 159917122
2-[2-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-1,3-oxazole
CID 155606108
3-[4-[4-(5-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole
CID 135178455
2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide
CID 140880444
3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole
CID 10113204
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
N-[2-(1H-indol-3-yl)ethyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 174547931
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;hydrochloride
CID 11464426
N-cyclohexyl-2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 71813992
3-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 90468782
3-[3-[4-(5-methoxypyrimidin-4-yl)-3-methylpiperazin-1-yl]propyl]-1H-indole
CID 15288327

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
The IUPAC name of 3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole (CID 141464770) is 3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
The canonical SMILES for 3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole is COc1ccccc1-c1cnc(N2CCN(CCCCc3c[nH]c4ccccc34)CC2)nc1.
What is the InChIKey of 3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
The InChIKey is DSGKQSBDZPXRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-33-26-12-5-3-10-24(26)22-19-29-27(30-20-22)32-16-14-31(15-17-32)13-7-6-8-21-18-28-25-11-4-2-9-23(21)25/h2-5,9-12,18-20,28H,6-8,13-17H2,1H3.
What are the key properties of 3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole?
3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole has a molecular weight of 441.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 141464770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).