methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate

C29H31N7O3 — CID 118505317

IUPACmethyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate
SMILESCOC(=O)Nc1ccnc(Oc2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)n1
InChIInChI=1S/C29H31N7O3/c1-38-29(37)34-27-11-12-31-28(33-27)39-24-8-6-23(7-9-24)36-16-14-35(15-17-36)13-3-2-4-22-20-32-26-10-5-21(19-30)18-25(22)26/h5-12,18,20,32H,2-4,13-17H2,1H3,(H,31,33,34,37)
InChIKeyIAGGTIVTLQPZBP-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.95
Rot. Bonds9

About methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate

methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate (PubChem CID 118505317) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate
PubChem CID118505317
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC Namemethyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate
SMILESCOC(=O)Nc1ccnc(Oc2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)n1
InChIInChI=1S/C29H31N7O3/c1-38-29(37)34-27-11-12-31-28(33-27)39-24-8-6-23(7-9-24)36-16-14-35(15-17-36)13-3-2-4-22-20-32-26-10-5-21(19-30)18-25(22)26/h5-12,18,20,32H,2-4,13-17H2,1H3,(H,31,33,34,37)
InChIKeyIAGGTIVTLQPZBP-UHFFFAOYSA-N
XLogP4.95
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118499187
3-[4-[4-[3-(trifluoromethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118499080
2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide
CID 118505309
3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936443
3-[4-[4-[4-methyl-3-[2-(methylamino)ethyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 141055672
2-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 90646598
3-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 90468782
3-[4-[4-(3-cyano-4-hydroxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 11751791
5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 69419842
5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole
CID 118499189
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
3-[5-[4-[4-(3,5-difluoro-2-oxo-1-pyridinyl)phenyl]piperazin-1-yl]pentyl]-1H-indole-5-carbonitrile
CID 118190898

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate?
The IUPAC name of methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate (CID 118505317) is methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate?
The canonical SMILES for methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate is COC(=O)Nc1ccnc(Oc2ccc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc2)n1.
What is the InChIKey of methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate?
The InChIKey is IAGGTIVTLQPZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-38-29(37)34-27-11-12-31-28(33-27)39-24-8-6-23(7-9-24)36-16-14-35(15-17-36)13-3-2-4-22-20-32-26-10-5-21(19-30)18-25(22)26/h5-12,18,20,32H,2-4,13-17H2,1H3,(H,31,33,34,37).
What are the key properties of methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate?
methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate has a molecular weight of 525.61 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 118505317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).